Pangu Molecule Optimizer: C17H25N3O2

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](NC(=O)C1CCCCC1)C(=O)Nc1ccncc1

Optimized 10

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC(=O)Nc1ccncc1

C18H26N4O3

MolWeight

346.2

TPSA

100.19

logP

2.6

QED

0.76

SAscore

2.54

Similarity

0.83

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NS(=O)(=O)C(=O)Nc1ccncc1

C18H26N4O5S

MolWeight

410.16

TPSA

134.33

logP

1.93

QED

0.68

SAscore

3.05

Similarity

0.76

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC(=O)c1ccncc1

C18H25N3O3

MolWeight

331.19

TPSA

88.16

logP

2.37

QED

0.86

SAscore

2.51

Similarity

0.74

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccncn1

C16H24N4O2

MolWeight

304.19

TPSA

83.98

logP

2.44

QED

0.87

SAscore

2.54

Similarity

0.72

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NNC(=O)c1ccncc1

C18H26N4O3

MolWeight

346.2

TPSA

100.19

logP

1.85

QED

0.7

SAscore

2.52

Similarity

0.71

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1cc(O)ccc1Nc1ccncc1

C23H30N4O3

MolWeight

410.23

TPSA

103.35

logP

4.45

QED

0.51

SAscore

2.72

Similarity

0.69

C16H24N2O

MolWeight

260.19

TPSA

41.99

logP

3.66

QED

0.9

SAscore

2.46

Similarity

0.66

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccnc(-c2cccs2)c1

C21H27N3O2S

MolWeight

385.18

TPSA

71.09

logP

4.27

QED

0.77

SAscore

2.64

Similarity

0.65

Cc1cnccc1[C@@H](CO)NC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C

C20H31N3O3

MolWeight

361.24

TPSA

91.32

logP

2.29

QED

0.69

SAscore

3.04

Similarity

0.6

CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1cc(Cl)ccc1B(O)O

C18H26BClN2O4

MolWeight

380.17

TPSA

98.66

logP

2.37

QED

0.56

SAscore

2.85

Similarity

0.58

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	303.41	???
Molecular Refractivity (MR)	86.21	???
Volume	297	???
Density	1.022	???
pKa	5.462	???
Check Acid	base	???
nHA	3	???
nHD	2	???
nRot	5	???
nRing	2	???
MaxRing	6	???
nHet	5	???
fChar	0	???
nRig	14	???
Flexibility	0.357	???
Stereo Centers	1	???
TPSA	71.09	???
logS	-3.718	???
logP	2.741	???
Medicinal Chemistry
QED	0.878	???
SAscore	2.352	???
SCscore	3.13	???
Fsp³	0.588	???
NPscore	-1.329	???
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	1.319	???
MDCK Permeability	3.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	73.919%	???
VD	0.785	???
BBB Penetration	-	???
Fu	34.286%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	+	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	--	???
Excretion
CL	0.958	???
T_1/2	0.137	???
Toxicity
hERG Blockers	++	???
H-HT	++	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.466	???
IGC₅₀	1.142	???
LC₅₀FM	4.01	???
LC₅₀DM	8.302	???
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	5 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???