Pangu Molecule Optimizer: C20H28ClN5

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.

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1

Optimized 10

Cc1cc(F)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1

C20H26ClFN4

MolWeight

376.18

TPSA

48.98

logP

2.58

QED

0.49

SAscore

3.48

Similarity

0.85

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)n1

C19H27ClN6

MolWeight

374.2

TPSA

87.89

logP

1.71

QED

0.52

SAscore

3.48

Similarity

0.76

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(-c3ccccc3Cl)c2)c1

C26H32ClN5

MolWeight

449.23

TPSA

75.0

logP

3.76

QED

0.37

SAscore

3.42

Similarity

0.73

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCC=CC=Cc2cccc(Cl)c2)c1

C24H32ClN5

MolWeight

425.23

TPSA

75.0

logP

2.4

QED

0.35

SAscore

3.83

Similarity

0.72

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc[nH]2)c1

C18H28N6

MolWeight

328.24

TPSA

90.79

logP

0.39

QED

0.46

SAscore

3.81

Similarity

0.71

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(CN3CCOCC3)c2)c1

C25H38N6O

MolWeight

438.31

TPSA

87.47

logP

1.39

QED

0.42

SAscore

3.5

Similarity

0.69

Cc1cc(N)nc(CN[C@@H]2CNC[C@H]2CCNCc2cccc(N)c2)c1

C20H30N6

MolWeight

354.25

TPSA

101.02

logP

0.86

QED

0.36

SAscore

3.49

Similarity

0.69

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNC2C=Cc3cc(Cl)ccc32)c1

C22H28ClN5

MolWeight

397.2

TPSA

75.0

logP

2.03

QED

0.54

SAscore

4.12

Similarity

0.66

Cc1cc(N)nc(C[C@H]2CNCCN2CCNCc2cccc(Cl)c2)c1

C20H28ClN5

MolWeight

373.2

TPSA

66.21

logP

2.79

QED

0.65

SAscore

3.08

Similarity

0.65

Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCc2cccc(Cl)c2C#N)c1

C20H24ClN5

MolWeight

369.17

TPSA

86.76

logP

2.23

QED

0.73

SAscore

3.66

Similarity

0.62

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	373.93	???
Molecular Refractivity (MR)	108.4	???
Volume	353	???
Density	1.059	???
pKa	7.325	???
Check Acid	base	???
nHA	5	???
nHD	4	???
nRot	8	???
nRing	3	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	17	???
Flexibility	0.471	???
Stereo Centers	2	???
TPSA	75.0	???
logS	-3.741	???
logP	2.136	???
Medicinal Chemistry
QED	0.533	???
SAscore	3.425	???
SCscore	4.385	???
Fsp³	0.45	???
NPscore	-0.706	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.505	???
MDCK Permeability	4.2e-07	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	87.813%	???
VD	2.847	???
BBB Penetration	++	???
Fu	43.823%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	-	???
Excretion
CL	0.57	???
T_1/2	0.168	???
Toxicity
hERG Blockers	-	???
H-HT	+	???
DILI	+	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.991	???
IGC₅₀	1.869	???
LC₅₀FM	4.897	???
LC₅₀DM	8.031	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???