Pangu Molecule Optimizer: C14H24N6O4

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.

NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)O

Optimized 10

NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccncc1Cl)C(=O)O

C19H25ClN6O4

MolWeight

436.16

TPSA

163.09

logP

-0.16

QED

0.3

SAscore

3.39

Similarity

0.69

NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1=CC(Cl)=CC1)C(=O)O

C18H24ClN5O4

MolWeight

409.15

TPSA

150.2

logP

0.22

QED

0.34

SAscore

3.78

Similarity

0.67

C=CC[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O

C15H24N4O3

MolWeight

308.18

TPSA

121.1

logP

0.36

QED

0.36

SAscore

3.53

Similarity

0.65

NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C1=CC=CC1

C18H28N6O2

MolWeight

360.23

TPSA

138.92

logP

-0.4

QED

0.35

SAscore

3.88

Similarity

0.65

NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(=O)O

C20H27N5O5

MolWeight

417.2

TPSA

159.43

logP

0.71

QED

0.32

SAscore

3.14

Similarity

0.64

CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C1CC1

C17H29N5O2

MolWeight

335.23

TPSA

112.9

logP

0.4

QED

0.45

SAscore

3.5

Similarity

0.6

CCCC[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(C(=O)O)cs1

C21H31N5O4S

MolWeight

449.21

TPSA

150.2

logP

2.36

QED

0.28

SAscore

3.58

Similarity

0.53

CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)c1ccccc1

C22H33N5O2

MolWeight

399.26

TPSA

112.9

logP

2.07

QED

0.41

SAscore

3.24

Similarity

0.51

CC(C)=CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)c1cccs1

C20H29N5O2S

MolWeight

403.2

TPSA

112.9

logP

1.74

QED

0.34

SAscore

3.61

Similarity

0.49

CCc1c[nH]cc1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[CH]CCCCN

C18H27N6O2

MolWeight

359.22

TPSA

128.69

logP

0.83

QED

0.38

SAscore

3.86

Similarity

0.44

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	340.38	???
Molecular Refractivity (MR)	85.749	???
Volume	315	???
Density	1.081	???
pKa	6.71	???
Check Acid	acid	???
nHA	6	???
nHD	6	???
nRot	11	???
nRing	1	???
MaxRing	5	???
nHet	10	???
fChar	0	???
nRig	8	???
Flexibility	1.375	???
Stereo Centers	2	???
TPSA	176.22	???
logS	-1.719	???
logP	-1.906	???
Medicinal Chemistry
QED	0.255	???
SAscore	3.302	???
SCscore	4.151	???
Fsp³	0.571	???
NPscore	0.244	???
Lipinski Rule	Rejected	???
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	-0.591	???
MDCK Permeability	-3.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	--	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	47.385%	???
VD	0.507	???
BBB Penetration	---	???
Fu	85.104%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.229	???
T_1/2	0.874	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	-	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.121	???
IGC₅₀	1.437	???
LC₅₀FM	3.615	???
LC₅₀DM	6.496	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???