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MMsINC code: MMs00778807

Type: Ionized
Formula: C₁₈H₂₆ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CCC([NH+]2CC(CCC2)C)CC1

InChI:

InChI=1/C18H25ClN2O/c1-14-4-3-9-21(13-14)17-7-10-20(11-8-17)18(22)15-5-2-6-16(19)12-15/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0745 kcal/mol

Physical Properties
Molecular Weight: 321.872 g/mol	logS: -3.54111	SlogP: 2.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0864832	Sterimol/B1: 2.30949	Sterimol/B2: 3.85555	Sterimol/B3: 4.36988
Sterimol/B4: 7.33351	Sterimol/L: 16.1305

Surface and Volume Properties
Accessible surface: 583.02	Positive charged surface: 391.351	Negative charged surface: 191.669	Volume: 325.125
Hydrophobic surface: 518.64	Hydrophilic surface: 64.38

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

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:

MMs00778806
CHEMBRIDGE-ZINC04703428