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CHEMDIV-ZINC04766952

MMsINC code: MMs00952161

Type: Ionized
Formula: C₂₂H₂₁ClN₃O₃-

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)c(cc1)C

InChI:

InChI=1/C22H22ClN3O3/c1-14-6-7-15(23)12-19(14)25-8-10-26(11-9-25)20(27)13-17-16-4-2-3-5-18(16)24-21(17)22(28)29/h2-7,12,24H,8-11,13H2,1H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.881 g/mol	logS: -4.92451	SlogP: 2.38449	Reactive groups: 0

Topological Properties
Globularity: 0.0427892	Sterimol/B1: 2.41011	Sterimol/B2: 3.25355	Sterimol/B3: 3.7247
Sterimol/B4: 8.02402	Sterimol/L: 19.3086

Surface and Volume Properties
Accessible surface: 651.126	Positive charged surface: 354.639	Negative charged surface: 292.352	Volume: 379.25
Hydrophobic surface: 514.107	Hydrophilic surface: 137.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00952160
CHEMDIV-ZINC04766952