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

C15H22N2O2

MolWeight

262.17

TPSA

42.52

logP

2.46

QED

0.86

SAscore

3.68

Similarity

0.82

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

C25H31N3O4

MolWeight

437.23

TPSA

72.06

logP

3.13

QED

0.72

SAscore

3.52

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

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN(C)C2CO$

C19H30N2O3

MolWeight

334.23

TPSA

53.96

logP

1.97

QED

0.83

SAscore

3.86

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

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)OCCN2c1ncc[nH]1$

C19H26N4O2

MolWeight

342.21

TPSA

62.41

logP

2.68

QED

0.84

SAscore

3.71

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

$CNC(C)/C(COC)=C(\C)c1ccc2c(c1)CCC2$

C17H25NO

MolWeight

259.19

TPSA

21.26

logP

3.28

QED

0.88

SAscore

3.18

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

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

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	276.38	???
Molecular Refractivity (MR)	83.418	???
Volume	272	???
Density	1.016	???
pKa	7.959	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	5	???
nRing	2	???
MaxRing	10	???
nHet	4	???
fChar	0	???
nRig	12	???
Flexibility	0.417	???
Stereo Centers	1	???
TPSA	42.52	???
logS	-2.875	???
logP	2.519	???
Medicinal Chemistry
QED	0.867	???
SAscore	3.489	???
SCscore	3.688	???
Fsp³	0.5	???
NPscore	-0.096	???
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	1.368	???
MDCK Permeability	6.0e-06	???
Pgp-inhibitor	++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	64.094%	???
VD	3.004	???
BBB Penetration	+++	???
Fu	56.794%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	+	???
Excretion
CL	1.862	???
T_1/2	0.103	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.1	???
IGC₅₀	1.145	???
LC₅₀FM	4.741	???
LC₅₀DM	10.372	???
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	---	???