Pangu Molecule Optimizer: C15H25N3O

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.

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1

Optimized 10

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCCC1

C16H27N3O

MolWeight

277.22

TPSA

72.35

logP

1.8

QED

0.76

SAscore

4.04

Similarity

0.95

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCC(c2ccc(Cl)cc2)CC1

C22H30ClN3O

MolWeight

387.21

TPSA

72.35

logP

3.47

QED

0.78

SAscore

3.87

Similarity

0.57

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1=CC=C2CCCCC1C2

C20H29N3O

MolWeight

327.23

TPSA

72.35

logP

2.0

QED

0.78

SAscore

5.58

Similarity

0.57

C13H20N2O

MolWeight

220.16

TPSA

46.33

logP

1.21

QED

0.72

SAscore

3.96

Similarity

0.56

CC#CC1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1CCN=C(O)C1CCC1

C22H36N4O2

MolWeight

388.28

TPSA

104.94

logP

1.79

QED

0.35

SAscore

4.9

Similarity

0.54

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@H](NC(=O)[C@@H](N)c1ccc(CN)cc1)C1CCCC1

C24H35N5O2

MolWeight

425.28

TPSA

127.47

logP

1.12

QED

0.49

SAscore

4.12

Similarity

0.54

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1NCC(=O)N1CCCC1

C21H35N5O2

MolWeight

389.28

TPSA

104.69

logP

0.11

QED

0.56

SAscore

4.47

Similarity

0.53

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)c1ccc(CN)cc1C1CCCCC1

C23H34N4O

MolWeight

382.27

TPSA

98.37

logP

2.75

QED

0.68

SAscore

4.11

Similarity

0.53

CC#C[C@H]1CC[C@@H](CN)N1C(=O)c1ccc(C2CCCC2)cc1

C20H26N2O

MolWeight

310.2

TPSA

46.33

logP

3.54

QED

0.87

SAscore

3.46

Similarity

0.53

CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)c1ccc(C2CC2)cc1F

C19H24FN3O

MolWeight

329.19

TPSA

72.35

logP

2.09

QED

0.83

SAscore

4.12

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	263.38	???
Molecular Refractivity (MR)	76.094	???
Volume	268	???
Density	0.983	???
pKa	8.822	???
Check Acid	base	???
nHA	3	???
nHD	2	???
nRot	3	???
nRing	2	???
MaxRing	5	???
nHet	4	???
fChar	0	???
nRig	12	???
Flexibility	0.25	???
Stereo Centers	3	???
TPSA	72.35	???
logS	-1.741	???
logP	0.846	???
Medicinal Chemistry
QED	0.741	???
SAscore	4.106	???
SCscore	3.456	???
Fsp³	0.8	???
NPscore	0.491	???
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	0.713	???
MDCK Permeability	-2.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	37.869%	???
VD	1.49	???
BBB Penetration	--	???
Fu	99.574%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	1.481	???
T_1/2	0.96	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	++	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.247	???
IGC₅₀	0.031	???
LC₅₀FM	4.072	???
LC₅₀DM	10.17	???
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	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	4 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???