Pangu Molecule Optimizer: C21H23N3

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.

c1ccc(-c2c[nH]c3ncc(C4CN(C5CCCC5)C4)cc23)cc1

Optimized 10

c1ccc2c(c1)Nc1c(C3CN(C4CCCC4)C3)ccnc1CS2

C20H23N3S

MolWeight

337.49

TPSA

28.16

logP

4.77

QED

0.85

SAscore

2.88

Similarity

0.46

O=c1cc(C2CN(C3CCOC3)C2)cc(OCF)c(-c2ccccc2)c1

C21H22FNO3

MolWeight

355.41

TPSA

38.77

logP

3.21

QED

0.83

SAscore

3.17

Similarity

0.45

c1ccc([C@H]2CCc3ncc(C4CN([C@H]5CCCO5)C4)cc3C2)cc1

C22H26N2O

MolWeight

334.46

TPSA

25.36

logP

3.89

QED

0.85

SAscore

3.45

Similarity

0.44

Fc1c(-c2ccccc2)ccc2ncc(C3CN(Cc4ncc[nH]4)C3)cc12

C22H19FN4

MolWeight

358.42

TPSA

44.81

logP

4.36

QED

0.59

SAscore

2.54

Similarity

0.43

C21H22N2O2

MolWeight

334.42

TPSA

47.28

logP

5.05

QED

0.73

SAscore

2.26

Similarity

0.43

CC(C)Cc1c[nH]c2ncc(CN3CCC(c4ccccc4)C3)cc12

C22H27N3

MolWeight

333.48

TPSA

31.92

logP

4.75

QED

0.73

SAscore

2.73

Similarity

0.41

Cc1ccc(-c2c[nH]cncc(C3CN3C3CCCC3)cc2Cl)cc1

C21H24ClN3

MolWeight

353.9

TPSA

31.69

logP

5.46

QED

0.74

SAscore

3.79

Similarity

0.41

C22H28N2O

MolWeight

336.48

TPSA

25.36

logP

4.7

QED

0.81

SAscore

2.76

Similarity

0.4

C(=Cc1ccccc1)N=c1nc(C2CC2)c(OC2CN(C3CCC3)C2)c[nH]1

C22H26N4O

MolWeight

362.48

TPSA

53.51

logP

3.47

QED

0.86

SAscore

3.23

Similarity

0.39

NC(=O)c1c(CCn2nc(-c3ccccc3)cc2C2CCCC2)c[nH]c1O

C21H24N4O2

MolWeight

364.45

TPSA

96.93

logP

3.58

QED

0.62

SAscore

2.71

Similarity

0.38

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	317.44	???
Molecular Refractivity (MR)	98.1	???
Volume	303	???
Density	1.048	???
pKa	5.382	???
Check Acid	base	???
nHA	2	???
nHD	1	???
nRot	3	???
nRing	5	???
MaxRing	9	???
nHet	3	???
fChar	0	???
nRig	25	???
Flexibility	0.12	???
Stereo Centers	0	???
TPSA	31.92	???
logS	-4.88	???
logP	4.572	???
Medicinal Chemistry
QED	0.767	???
SAscore	2.403	???
SCscore	4.301	???
Fsp³	0.381	???
NPscore	-0.346	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	1.576	???
MDCK Permeability	2.4e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	93.106%	???
VD	6.709	???
BBB Penetration	+++	???
Fu	0.878%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	---	???
Excretion
CL	1.308	???
T_1/2	0.012	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	2.354	???
IGC₅₀	2.225	???
LC₅₀FM	5.652	???
LC₅₀DM	9.137	???
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	0 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	---	???