Pangu Molecule Optimizer: C21H18N4O2

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.

NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1

Optimized 10

NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c(O)c2=O)c1

C22H18N4O3

MolWeight

386.14

TPSA

121.1

logP

1.88

QED

0.43

SAscore

2.6

Similarity

0.89

NC(=O)NCc1cccc(-c2cccc(-c3ccc4ccncc4c3)c2O)c1

C23H19N3O2

MolWeight

369.15

TPSA

88.24

logP

4.08

QED

0.5

SAscore

2.25

Similarity

0.73

NC(=O)NCc1ccc2c(c1)-c1cccc(-c3cc4cnccc4[nH]3)c1C2O

C22H18N4O2

MolWeight

370.14

TPSA

104.03

logP

2.72

QED

0.44

SAscore

3.19

Similarity

0.69

NC(=O)NCc1cccc(-c2cccc(-c3cc(O)ccc3-c3cc4cnccc4[nH]3)c2)c1O

C27H22N4O3

MolWeight

450.17

TPSA

124.26

logP

4.0

QED

0.25

SAscore

2.68

Similarity

0.66

NC(=O)NCc1cccc(-c2cccc(-c3cccnc3O)c2O)c1

C19H17N3O3

MolWeight

335.13

TPSA

108.47

logP

2.32

QED

0.59

SAscore

2.4

Similarity

0.64

NC(=O)NCc1cccc(C=C2Nc3ccc(-c4cc5cnccc5[nH]4)cc32)c1

C23H19N5O

MolWeight

381.16

TPSA

95.83

logP

2.99

QED

0.42

SAscore

2.73

Similarity

0.63

C15H14N4O

MolWeight

266.12

TPSA

83.8

logP

2.24

QED

0.68

SAscore

2.24

Similarity

0.62

NC(=O)NCc1cccc(-c2cccc(-c3cc4cnccc4c(O)n3)c2)c1

C22H18N4O2

MolWeight

370.14

TPSA

101.13

logP

3.14

QED

0.51

SAscore

2.41

Similarity

0.59

NC(=O)NCc1cccc(-c2cccc(-c3ccc4[nH]ncc4c3)c2C2CC2)c1

C24H22N4O

MolWeight

382.18

TPSA

83.8

logP

4.38

QED

0.46

SAscore

2.45

Similarity

0.59

NC(=O)NCc1cccc(-c2cccc(-c3ccc(-c4cccnc4O)[nH]c3=O)c2)c1

C24H20N4O3

MolWeight

412.15

TPSA

121.1

logP

2.86

QED

0.4

SAscore

2.55

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	358.4	???
Molecular Refractivity (MR)	105.054	???
Volume	318	???
Density	1.127	???
pKa	7.665	???
Check Acid	base	???
nHA	3	???
nHD	4	???
nRot	4	???
nRing	4	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	23	???
Flexibility	0.174	???
Stereo Centers	0	???
TPSA	104.03	???
logS	-4.592	???
logP	3.771	???
Medicinal Chemistry
QED	0.446	???
SAscore	2.438	???
SCscore	4.808	???
Fsp³	0.048	???
NPscore	-0.641	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.648	???
MDCK Permeability	3.3e-08	???
Pgp-inhibitor	+	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	89.839%	???
VD	2.994	???
BBB Penetration	+	???
Fu	14.163%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	--	???
Excretion
CL	0.622	???
T_1/2	0.248	???
Toxicity
hERG Blockers	++	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.044	???
IGC₅₀	1.705	???
LC₅₀FM	5.436	???
LC₅₀DM	6.733	???
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	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???