Pangu Molecule Optimizer: C16H24N2O2

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.

CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2$

Optimized 10

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCC2$

C16H23NO2

MolWeight

261.17

TPSA

30.49

logP

2.53

QED

0.88

SAscore

3.33

Similarity

0.73

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2C(C)c1ccc2c(c1)OCCN2$

C26H35N3O3

MolWeight

437.27

TPSA

54.99

logP

4.13

QED

0.67

SAscore

3.93

Similarity

0.62

CNC(C)/C(COC)=C(/C)c1ccc2c(c1)OCCN2C1NCCO1

C19H29N3O3

MolWeight

347.22

TPSA

54.99

logP

1.61

QED

0.82

SAscore

4.16

Similarity

0.61

$CNC(C)/C(COC)=C(\C)c1cc2c3c(c1)OCCNC3C=C2$

C19H26N2O2

MolWeight

314.2

TPSA

42.52

logP

2.92

QED

0.88

SAscore

4.3

Similarity

0.59

$CCOc1cccc(/C(C)=C(\COC)C(C)NC)c1-c1ccc2c(c1)OCCN2$

C24H32N2O3

MolWeight

396.24

TPSA

51.75

logP

3.81

QED

0.68

SAscore

3.44

Similarity

0.59

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2CNC(C)c1ccc2c(c1)OCCN2$

C27H38N4O3

MolWeight

466.29

TPSA

67.02

logP

3.64

QED

0.52

SAscore

4.05

Similarity

0.58

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2C1=CC(=O)NCN1$

C20H28N4O3

MolWeight

372.22

TPSA

74.86

logP

1.28

QED

0.7

SAscore

4.06

Similarity

0.57

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2C(C)C1=CC(=O)N1$

C21H29N3O3

MolWeight

371.22

TPSA

62.83

logP

2.12

QED

0.77

SAscore

4.12

Similarity

0.57

C=CN1C(=O)COc2cc(/C(C)=C(/COC)C(C)NC)ccc21

C18H24N2O3

MolWeight

316.18

TPSA

50.8

logP

2.2

QED

0.88

SAscore

3.83

Similarity

0.57

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2C(C)c1ccc2c(c1)OCN2$

C25H33N3O3

MolWeight

423.25

TPSA

54.99

logP

4.12

QED

0.69

SAscore

4.03

Similarity

0.57

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	276.18	???
Molecular Refractivity (MR)	83.42	???
Volume	297.21	???
Density	0.93	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	5	???
nRing	2	???
MaxRing	10	???
nHet	4	???
fChar	0	???
nRig	12	???
Flexibility	0.42	???
Stereo Centers	1	???
TPSA	42.52	???
logS	-3.459	???
logP	2.296	???
Medicinal Chemistry
QED	0.87	???
SAscore	3.49	???
SCscore	3.688	???
Fsp³	0.5	???
NPscore	-0.1	???
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	1.356	???
MDCK Permeability	0.0	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	77.109%	???
VD	3.726	???
BBB Penetration	+++	???
Fu	43.632%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+++	???
Excretion
CL	6.314	???
T_1/2	0.142	???
Toxicity
hERG Blockers	+++	???
H-HT	++	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	+++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.183	???
IGC₅₀	-0.101	???
LC₅₀FM	4.67	???
LC₅₀DM	5.206	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???