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MMsINC code: MMs00960265

Type: Ionized
Formula: C₂₁H₂₁ClN₃O₂+

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H20ClN3O2/c22-18-8-4-7-17(13-18)20-14-19(23-27-20)21(26)25-11-9-24(10-12-25)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.022 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -5.144	SlogP: 2.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0296305	Sterimol/B1: 3.06039	Sterimol/B2: 3.9833	Sterimol/B3: 4.11915
Sterimol/B4: 4.24847	Sterimol/L: 21.4433

Surface and Volume Properties
Accessible surface: 662.425	Positive charged surface: 378.295	Negative charged surface: 284.13	Volume: 364.875
Hydrophobic surface: 582.949	Hydrophilic surface: 79.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00960264
CHEMDIV-ZINC04881004