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MMsINC code: MMs03067023

Type: Ionized
Formula: C₂₁H₂₆ClN₂O+

SMILES:

Clc1ccc2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])c1C

InChI:

InChI=1/C21H25ClN2O/c1-3-25-19-10-5-4-9-17(19)21-15(8-6-7-13-23)16-11-12-18(22)14(2)20(16)24-21/h4-5,9-12,24H,3,6-8,13,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2199 kcal/mol

Physical Properties
Molecular Weight: 357.905 g/mol	logS: -5.44785	SlogP: 4.75999	Reactive groups: 0

Topological Properties
Globularity: 0.321447	Sterimol/B1: 2.17516	Sterimol/B2: 2.77325	Sterimol/B3: 8.84767
Sterimol/B4: 9.12849	Sterimol/L: 15.0869

Surface and Volume Properties
Accessible surface: 659.334	Positive charged surface: 443.463	Negative charged surface: 211.875	Volume: 366.5
Hydrophobic surface: 543.48	Hydrophilic surface: 115.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03067022
PUBCHEM-ZINC03741622