Pangu Molecule Optimizer: C20H28N4O3

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.

N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCCC2)cc1

Optimized 10

N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCNCC2)cc1

C20H29N5O3

MolWeight

387.23

TPSA

120.54

logP

-0.11

QED

0.4

SAscore

2.87

Similarity

0.83

C[C@H](COC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1

C22H32N4O3

MolWeight

400.25

TPSA

108.51

logP

1.34

QED

0.46

SAscore

3.14

Similarity

0.81

CC1CCC(OCC(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(=N)N)cc2)CC1

C22H32N4O3

MolWeight

400.25

TPSA

108.51

logP

2.0

QED

0.48

SAscore

2.83

Similarity

0.81

N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COCC2CCCC2)cc1

C21H30N4O3

MolWeight

386.23

TPSA

108.51

logP

1.27

QED

0.47

SAscore

2.73

Similarity

0.8

N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC(=O)C2CCCC2)cc1

C21H28N4O4

MolWeight

400.21

TPSA

125.58

logP

0.7

QED

0.36

SAscore

2.67

Similarity

0.79

C[C@@H](CC(=O)N1CCCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)OC1CCC1

C22H32N4O3

MolWeight

400.25

TPSA

108.51

logP

1.69

QED

0.46

SAscore

3.16

Similarity

0.76

CN(C(=O)OCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCC1

C22H31N5O4

MolWeight

429.24

TPSA

128.82

logP

0.83

QED

0.45

SAscore

2.88

Similarity

0.74

N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCC2C(F)F)cc1

C20H26F2N4O3

MolWeight

408.2

TPSA

108.51

logP

1.14

QED

0.45

SAscore

3.56

Similarity

0.72

N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)COC2CCCC2)o1

C18H26N4O4

MolWeight

362.2

TPSA

121.65

logP

0.67

QED

0.5

SAscore

3.02

Similarity

0.72

N=C(N)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)COC2CCCC2)cc1

C20H28N4O3

MolWeight

372.22

TPSA

108.51

logP

1.46

QED

0.5

SAscore

2.76

Similarity

0.71

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	372.47	???
Molecular Refractivity (MR)	102.248	???
Volume	352	???
Density	1.058	???
pKa	6.688	???
Check Acid	base	???
nHA	4	???
nHD	3	???
nRot	7	???
nRing	3	???
MaxRing	6	???
nHet	7	???
fChar	0	???
nRig	19	???
Flexibility	0.368	???
Stereo Centers	1	???
TPSA	108.51	???
logS	-3.442	???
logP	1.537	???
Medicinal Chemistry
QED	0.498	???
SAscore	2.711	???
SCscore	4.509	???
Fsp³	0.55	???
NPscore	-0.881	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.166	???
MDCK Permeability	-8.7e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	58.504%	???
VD	1.538	???
BBB Penetration	---	???
Fu	55.274%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.451	???
T_1/2	0.021	???
Toxicity
hERG Blockers	--	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.456	???
IGC₅₀	1.283	???
LC₅₀FM	4.543	???
LC₅₀DM	5.66	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???