BackBack |Pangu Molecule Optimizer
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
Optimized 10
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCOCC1
C24H23N5O2
MolWeight413.19
TPSA99.93
logP3.13
QED0.64
SAscore2.56
Similarity0.85
N#CC1(c2ccc(NC(=O)c3cccnc3NC(=O)Cc3ccncc3)cc2)CCCC1
C25H23N5O2
MolWeight425.19
TPSA107.77
logP3.38
QED0.61
SAscore2.51
Similarity0.83
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCN1
C23H22N6O
MolWeight398.19
TPSA102.73
logP2.21
QED0.59
SAscore3.24
Similarity0.78
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccnnc3)cc2)CCC1
C22H20N6O
MolWeight384.17
TPSA103.59
logP3.06
QED0.67
SAscore2.61
Similarity0.76
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3cccc(F)c3F)cc2)CCCC1
C25H22F2N4O
MolWeight432.18
TPSA77.81
logP5.29
QED0.53
SAscore2.54
Similarity0.71
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccnn3-c3cccnc3N)cc2)CCCC1
C27H26N8O
MolWeight478.22
TPSA134.54
logP3.57
QED0.36
SAscore2.97
Similarity0.69
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3cc(=O)[nH]cc3N)cc2)CCCC1
C24H24N6O2
MolWeight428.2
TPSA136.69
logP2.71
QED0.47
SAscore2.82
Similarity0.67
CC(C)n1nccc1CNc1ncccc1C(=O)Nc1ccc(C2(C#N)CCC2)cc1
C24H26N6O
MolWeight414.22
TPSA95.63
logP4.03
QED0.59
SAscore2.73
Similarity0.66
N=C(c1ccc(NC(=O)c2cccnc2NCc2ccncc2)cc1)N1CCCC1
C23H24N6O
MolWeight400.2
TPSA94.0
logP2.7
QED0.43
SAscore2.3
Similarity0.66
N#CCc1ncccc1C(=O)Nc1ccc(C2(C#N)CCCC2)cc1
C20H18N4O
MolWeight330.15
TPSA89.57
logP3.35
QED0.92
SAscore2.62
Similarity0.62
Total 288093 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)397.48
???
Molecular Refractivity (MR)115.955
???
Volume364
???
Density1.092
???
pKa5.005
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot6
???
nRing4
???
MaxRing6
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.24
???
Stereo Centers0
???
TPSA90.7
???
logS-5.103
???
logP4.676
???
Medicinal Chemistry
QED0.63
???
SAscore2.466
???
SCscore3.91
???
Fsp30.25
???
NPscore-1.291
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.894
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.375%
???
VD1.423
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL0.808
???
T1/20.11
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.431
???
IGC501.879
???
LC50FM5.958
???
LC50DM7.558
???
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 Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???