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MMsINC code: MMs01885048

Type: Ionized
Formula: C₂₁H₂₃ClN₃O+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H22ClN3O/c22-17-6-7-19-16(12-17)13-20(24-19)21(26)23-18-8-10-25(11-9-18)14-15-4-2-1-3-5-15/h1-7,12-13,18,24H,8-11,14H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5153 kcal/mol

Physical Properties
Molecular Weight: 368.888 g/mol	logS: -4.9019	SlogP: 3.065	Reactive groups: 0

Topological Properties
Globularity: 0.0684804	Sterimol/B1: 2.54466	Sterimol/B2: 3.18873	Sterimol/B3: 5.51001
Sterimol/B4: 6.17722	Sterimol/L: 20.5526

Surface and Volume Properties
Accessible surface: 653.971	Positive charged surface: 379.238	Negative charged surface: 269.35	Volume: 359.875
Hydrophobic surface: 570.41	Hydrophilic surface: 83.561

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

MMs01885047
IBS-ZINC04334509