Pangu Molecule Optimizer: C23H22N4O

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.

N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12

Optimized 10

N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccccc1C1CC1

C24H25N3O

MolWeight

371.2

TPSA

61.03

logP

4.05

QED

0.63

SAscore

3.01

Similarity

0.72

N[C@H](COc1cncc(/C=C/c2ccncc2)c1)c1cccc2[nH]ccc12

C22H20N4O

MolWeight

356.16

TPSA

76.82

logP

3.56

QED

0.54

SAscore

3.06

Similarity

0.7

N[C@H](COc1cncc(/C=C/C2=CNC3=NC=CC23)c1)Cc1c[nH]c2ccccc12

C24H23N5O

MolWeight

397.19

TPSA

88.32

logP

3.33

QED

0.57

SAscore

4.1

Similarity

0.67

N#Cc1cncc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc4c3=O)c2)c1

C25H21N5O2

MolWeight

423.17

TPSA

117.68

logP

2.52

QED

0.47

SAscore

3.31

Similarity

0.66

N[C@H](COc1cncc(/C=C/c2ccncc2)c1)CC1=CNc2ccccc2N1C(=O)O

C24H23N5O3

MolWeight

429.18

TPSA

113.6

logP

3.33

QED

0.52

SAscore

3.6

Similarity

0.66

Cn1nc(CC[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c2ccccc21

C24H25N5O

MolWeight

399.21

TPSA

78.85

logP

3.2

QED

0.49

SAscore

3.17

Similarity

0.66

Nc1cc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c[nH]1

C19H21N5O

MolWeight

335.17

TPSA

102.84

logP

1.67

QED

0.62

SAscore

3.45

Similarity

0.66

N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c(=O)cn1

C19H19N5O2

MolWeight

349.15

TPSA

106.78

logP

1.14

QED

0.67

SAscore

3.31

Similarity

0.64

N#Cc1cnccc1-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1

C22H19N5O

MolWeight

369.16

TPSA

100.61

logP

2.93

QED

0.54

SAscore

3.02

Similarity

0.63

N[C@H](COc1cncc(Oc2ccncc2F)c1)Cc1c[nH]c2ccccc12

C21H19FN4O2

MolWeight

378.15

TPSA

86.05

logP

3.15

QED

0.51

SAscore

3.0

Similarity

0.63

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	370.46	???
Molecular Refractivity (MR)	112.875	???
Volume	344	???
Density	1.077	???
pKa	6.273	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	7	???
nRing	4	???
MaxRing	9	???
nHet	5	???
fChar	0	???
nRig	23	???
Flexibility	0.304	???
Stereo Centers	1	???
TPSA	76.82	???
logS	-4.305	???
logP	4.077	???
Medicinal Chemistry
QED	0.514	???
SAscore	2.953	???
SCscore	4.054	???
Fsp³	0.13	???
NPscore	-0.458	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	0.813	???
MDCK Permeability	-3.4e-07	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	92.752%	???
VD	4.499	???
BBB Penetration	+	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	---	???
Excretion
CL	0.979	???
T_1/2	0.223	???
Toxicity
hERG Blockers	+	???
H-HT	--	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.989	???
IGC₅₀	2.255	???
LC₅₀FM	6.342	???
LC₅₀DM	8.516	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???