BackBack |Pangu Molecule Optimizer
CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1
CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1
Optimized 10
CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccco3)CC2)CC1
C25H31N5O3
MolWeight449.24
TPSA84.82
logP2.46
QED0.63
SAscore3.13
Similarity0.79
CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4c(c3)C=CCCO4)c3ccccc3)CC2)CC1
C29H36N4O3
MolWeight488.28
TPSA65.12
logP2.77
QED0.7
SAscore3.1
Similarity0.73
CN1CCC(N2CCN(C(=O)[C@H](NC(=O)C3=CCC3)c3ccccc3)CC2)CC1
C23H32N4O2
MolWeight396.25
TPSA55.89
logP2.23
QED0.82
SAscore2.91
Similarity0.67
CN1CCC(N2CCN(C(=O)[C@H](NC(=O)[C@@H]3Cc4ccccc4O3)c3ccccc3)CC2)CC1
C27H34N4O3
MolWeight462.26
TPSA65.12
logP2.35
QED0.74
SAscore3.17
Similarity0.64
C[C@@H](NC(=O)C(=O)N1CCN(C2CCN(C)CC2)CC1)c1ccc2cc[nH]c2c1
C22H31N5O2
MolWeight397.25
TPSA71.68
logP1.55
QED0.77
SAscore2.99
Similarity0.62
CN1CCC(N2CCN(C(=O)C(=O)Nc3ccc4cc[nH]c4c3)CC2)CC1
C20H27N5O2
MolWeight369.22
TPSA71.68
logP1.59
QED0.78
SAscore2.45
Similarity0.61
C[C@H](Nc1ccc2cc[nH]c2c1)C(=O)N1CCN(C2CCN(C)CC2)CC1
C21H31N5O
MolWeight369.25
TPSA54.61
logP2.2
QED0.87
SAscore2.9
Similarity0.61
C[C@H]([CH]c1ccc2cc[nH]c2c1)C(=O)N1CCN(C2CCN(C)CC2)CC1
C22H31N4O
MolWeight367.25
TPSA42.58
logP2.66
QED0.9
SAscore3.33
Similarity0.59
CCCC[C@@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)N1CCN(C2CCN(C)C2)CC1
C24H35N5O2
MolWeight425.28
TPSA71.68
logP2.37
QED0.71
SAscore3.18
Similarity0.59
CN1CCC(N2CCN(C(=O)[C@H](O)c3ccc4ccccc4c3)CC2)CC1
C22H29N3O2
MolWeight367.23
TPSA47.02
logP2.59
QED0.9
SAscore2.69
Similarity0.58
Total 288295 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)459.59
???
Molecular Refractivity (MR)133.62
???
Volume428
???
Density1.074
???
pKa5.503
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot5
???
nRing5
???
MaxRing9
???
nHet7
???
fChar0
???
nRig30
???
Flexibility0.167
???
Stereo Centers1
???
TPSA71.68
???
logS-4.378
???
logP2.877
???
Medicinal Chemistry
QED0.616
???
SAscore2.906
???
SCscore4.748
???
Fsp30.407
???
NPscore-1.115
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.826
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.215%
???
VD1.857
???
BBB Penetration--
???
Fu31.118%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.251
???
T1/20.184
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.102
???
IGC501.897
???
LC50FM5.775
???
LC50DM6.654
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???