Pangu Molecule Optimizer: C22H25N3O2

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.

CCC(=O)N[C@@H]1CCCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21

Optimized 10

CCC(=O)N[C@@H]1CCCc2ccc(-c3ccc4c(c3)CCC(=O)N4C)nc21

C22H25N3O2

MolWeight

363.46

TPSA

62.3

logP

3.56

QED

0.91

SAscore

3.03

Similarity

0.67

CCC(=O)N=C1CCCc2c(-c3ccc4c(c3)CCC(=O)N4C)ccnc21

C22H23N3O2

MolWeight

361.45

TPSA

62.63

logP

3.72

QED

0.82

SAscore

2.91

Similarity

0.56

CCC(=O)N(C)[C@@H]1CCCc2c(-c3ccc4c(c3)CCCC4=O)cncc21

C23H26N2O2

MolWeight

362.47

TPSA

50.27

logP

4.51

QED

0.81

SAscore

3.2

Similarity

0.56

CCOC(=O)[C@@H]1CCCc2c(-c3ccc4c(c3)CCCC(=O)N4C)cccc21

C24H27NO3

MolWeight

377.48

TPSA

46.61

logP

4.64

QED

0.73

SAscore

2.9

Similarity

0.55

CCC(=O)NC1CCCc2c(-c3ccc4c(c3)CCCC(O)=N4)cccc21

C23H26N2O2

MolWeight

362.47

TPSA

61.69

logP

5.18

QED

0.79

SAscore

3.2

Similarity

0.53

CCC(=O)N[C@@H]1CCCc2c(C(=O)Nc3ccc4c(c3)CCC4)cncc21

C22H25N3O2

MolWeight

363.46

TPSA

71.09

logP

3.73

QED

0.87

SAscore

2.96

Similarity

0.53

CCC(=O)N[C@@H]1CCCc2c(-c3ccccc3C3(C)CCC3)cncc21

C23H28N2O

MolWeight

348.49

TPSA

41.99

logP

5.09

QED

0.84

SAscore

3.13

Similarity

0.53

CCC(=O)N[C@@H]1CCCc2c(C3=CC=CC(=O)N(C)C=CC=CC3)cncc21

C23H27N3O2

MolWeight

377.49

TPSA

62.3

logP

3.86

QED

0.87

SAscore

4.25

Similarity

0.51

CCC(=O)N[C@@H]1CCCc2cnc(-c3cc4cccc(C)c4c(=O)n3C)cc21

C23H25N3O2

MolWeight

375.47

TPSA

63.99

logP

3.81

QED

0.76

SAscore

3.13

Similarity

0.44

CCCN(C)C1=c2nccnc2=C(c2ccc3c(c2)CCC(=O)N3C)CCC1

C23H28N4O

MolWeight

376.5

TPSA

49.33

logP

2.22

QED

0.82

SAscore

3.2

Similarity

0.43

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	363.46	???
Molecular Refractivity (MR)	105.517	???
Volume	340	???
Density	1.069	???
pKa	7.279	???
Check Acid	base	???
nHA	3	???
nHD	1	???
nRot	3	???
nRing	4	???
MaxRing	10	???
nHet	5	???
fChar	0	???
nRig	24	???
Flexibility	0.125	???
Stereo Centers	1	???
TPSA	62.3	???
logS	-4.666	???
logP	3.561	???
Medicinal Chemistry
QED	0.907	???
SAscore	3.105	???
SCscore	4.602	???
Fsp³	0.409	???
NPscore	-0.586	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.377	???
MDCK Permeability	4.8e-07	???
Pgp-inhibitor	+++	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	86.173%	???
VD	2.438	???
BBB Penetration	+++	???
Fu	40.145%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	--	???
Excretion
CL	1.272	???
T_1/2	0.058	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.668	???
IGC₅₀	0.636	???
LC₅₀FM	5.559	???
LC₅₀DM	8.11	???
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	1 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	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???