Pangu Molecule Optimizer: C18H35N3O

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(N)C1CC[C@H]2CC([C@H](O)NC3CCCCC3)CC[C@H]2C1

Optimized 10

C18H34N4O2

MolWeight

338.5

TPSA

113.4

logP

1.62

QED

0.5

SAscore

4.19

Similarity

0.64

NC(=O)CCCC1CC[C@H]2CC([C@H](N)NC3CCCCC3)CC[C@@H]2C1

C21H39N3O

MolWeight

349.56

TPSA

81.14

logP

3.68

QED

0.61

SAscore

3.95

Similarity

0.57

NC(N)[C@H](O)C1CCC([C@H](O)NC2CCCCC2)CC1Cl

C15H30ClN3O2

MolWeight

319.88

TPSA

104.53

logP

0.85

QED

0.38

SAscore

4.56

Similarity

0.55

O=C(O)[C@@H]1CCC2CC(F)CC([C@H](O)NC3CCCCC3)CC2C1

C19H32FNO3

MolWeight

341.47

TPSA

69.56

logP

3.48

QED

0.69

SAscore

4.31

Similarity

0.54

NC(N)C1CCCC([C@H]2[CH]CCC(NC3CCCCC3)C2)CC1

C20H38N3

MolWeight

320.55

TPSA

64.07

logP

3.72

QED

0.55

SAscore

4.2

Similarity

0.51

C=CC1CCC2CC[C@@H](C3CCC([C@H](O)NC4CCC4)CC3)CC2N1

C22H38N2O

MolWeight

346.56

TPSA

44.29

logP

3.98

QED

0.52

SAscore

4.45

Similarity

0.47

CC(C)C1CC(OC2CCCCC2)[C@@H]([C@H](O)NC2CCCCC2)C1

C21H39NO2

MolWeight

337.55

TPSA

41.49

logP

4.63

QED

0.69

SAscore

3.94

Similarity

0.45

NC(N)C1CC[C@H]2CC([C@H]3CCCCC(O)CC3)CC[C@H]2N1

C18H35N3O

MolWeight

309.5

TPSA

84.3

logP

2.1

QED

0.59

SAscore

4.26

Similarity

0.45

NC(=O)C1(N)CC2CCC([C@H](O)NCC3CCCCC3)CC[C@H]21

C18H33N3O2

MolWeight

323.48

TPSA

101.37

logP

1.48

QED

0.58

SAscore

4.24

Similarity

0.42

NC(=O)C1CC[C@@H]2C(C1)C(=O)CC[C@H]2NC(O)C1CCCCC1

C18H30N2O3

MolWeight

322.45

TPSA

92.42

logP

1.72

QED

0.69

SAscore

4.12

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	309.5	???
Molecular Refractivity (MR)	89.84	???
Volume	320	???
Density	0.967	???
pKa	9.38	???
Check Acid	base	???
nHA	4	???
nHD	4	???
nRot	4	???
nRing	3	???
MaxRing	10	???
nHet	4	???
fChar	0	???
nRig	17	???
Flexibility	0.235	???
Stereo Centers	5	???
TPSA	84.3	???
logS	-3.676	???
logP	2.303	???
Medicinal Chemistry
QED	0.6	???
SAscore	4.263	???
SCscore	3.232	???
Fsp³	1.0	???
NPscore	0.565	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.862	???
MDCK Permeability	-2.3e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	46.014%	???
VD	3.219	???
BBB Penetration	---	???
Fu	49.587%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	0.995	???
T_1/2	0.292	???
Toxicity
hERG Blockers	-	???
H-HT	-	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.806	???
IGC₅₀	1.428	???
LC₅₀FM	5.414	???
LC₅₀DM	9.3	???
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	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???