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CHEMDIV-ZINC04057519

MMsINC code: MMs00924535

Type: Ionized
Formula: C₂₃H₂₃ClN₃O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C23H24ClN3O3/c1-14-4-3-5-20(15(14)2)26-8-10-27(11-9-26)21(28)13-18-17-12-16(24)6-7-19(17)25-22(18)23(29)30/h3-7,12,25H,8-11,13H2,1-2H3,(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0734 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.908 g/mol	logS: -5.39843	SlogP: 2.69291	Reactive groups: 0

Topological Properties
Globularity: 0.0506463	Sterimol/B1: 3.15558	Sterimol/B2: 4.25548	Sterimol/B3: 5.01145
Sterimol/B4: 7.06676	Sterimol/L: 19.2753

Surface and Volume Properties
Accessible surface: 682.242	Positive charged surface: 375.812	Negative charged surface: 302.446	Volume: 396.875
Hydrophobic surface: 541.498	Hydrophilic surface: 140.744

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:

MMs00924534
CHEMDIV-ZINC04057519