Pangu Molecule Optimizer: C19H21N5O3

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2

Optimized 10

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)NC(=O)N2

C20H22N6O4

MolWeight

410.17

TPSA

114.56

logP

3.38

QED

0.47

SAscore

2.9

Similarity

0.88

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)NC2=O

C20H21N5O4

MolWeight

395.16

TPSA

102.53

logP

2.86

QED

0.51

SAscore

2.8

Similarity

0.83

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)NC(C)(C)N2

C22H28N6O3

MolWeight

424.22

TPSA

97.49

logP

3.89

QED

0.45

SAscore

3.08

Similarity

0.8

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N[C](C)O2

C21H24N5O4

MolWeight

410.18

TPSA

94.69

logP

3.29

QED

0.49

SAscore

3.09

Similarity

0.8

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)NC(=O)C2

C21H23N5O4

MolWeight

409.18

TPSA

102.53

logP

3.01

QED

0.5

SAscore

2.83

Similarity

0.8

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c-2c13

C19H20N4O3

MolWeight

352.15

TPSA

73.43

logP

3.37

QED

0.39

SAscore

2.58

Similarity

0.77

COc1ccc2c(c1)-c1nn(CCCC(=O)O)c3ccc([N+](=O)[O-])c(c13)N2

C18H16N4O5

MolWeight

368.11

TPSA

119.52

logP

3.6

QED

0.39

SAscore

2.72

Similarity

0.77

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)C(C)(C)N2

C22H27N5O3

MolWeight

409.21

TPSA

85.46

logP

3.78

QED

0.48

SAscore

2.93

Similarity

0.77

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)NS(=O)(=O)CCN2

C21H26N6O5S

MolWeight

474.17

TPSA

131.63

logP

2.84

QED

0.41

SAscore

3.66

Similarity

0.75

COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)NC(C)(C)S2

C22H27N5O3S

MolWeight

441.18

TPSA

85.46

logP

4.58

QED

0.43

SAscore

3.14

Similarity

0.74

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	367.41	???
Molecular Refractivity (MR)	104.829	???
Volume	325	???
Density	1.13	???
pKa	6.25	???
Check Acid	base	???
nHA	7	???
nHD	1	???
nRot	6	???
nRing	4	???
MaxRing	15	???
nHet	8	???
fChar	0	???
nRig	20	???
Flexibility	0.3	???
Stereo Centers	0	???
TPSA	85.46	???
logS	-5.461	???
logP	3.629	???
Medicinal Chemistry
QED	0.414	???
SAscore	2.757	???
SCscore	4.021	???
Fsp³	0.316	???
NPscore	-1.255	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.322	???
MDCK Permeability	-2.3e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	91.902%	???
VD	22.042	???
BBB Penetration	-	???
Fu	6.448%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	++	???
Excretion
CL	0.624	???
T_1/2	0.603	???
Toxicity
hERG Blockers	++	???
H-HT	-	???
DILI	++	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.781	???
IGC₅₀	2.146	???
LC₅₀FM	5.9	???
LC₅₀DM	7.484	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	+++	???
NR-Aromatase	--	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	+++	???
SR-ATAD5	---	???
SR-HSE	--	???
SR-MMP	+	???
SR-p53	++	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	10 alert(s)	???
NonGenotoxic Carcinogenicity Rule	2 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???