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MMsINC code: MMs01008601

Type: Ionized
Formula: C₂₁H₂₇ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C21H26ClNO/c1-21(24,18-10-12-19(22)13-11-18)20(17-8-4-2-5-9-17)16-23-14-6-3-7-15-23/h2,4-5,8-13,20,24H,3,6-7,14-16H2,1H3/p+1/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6686 kcal/mol

Physical Properties
Molecular Weight: 344.906 g/mol	logS: -4.54898	SlogP: 3.7116	Reactive groups: 0

Topological Properties
Globularity: 0.188406	Sterimol/B1: 3.41793	Sterimol/B2: 3.96883	Sterimol/B3: 4.41624
Sterimol/B4: 7.58818	Sterimol/L: 14.486

Surface and Volume Properties
Accessible surface: 599.473	Positive charged surface: 377.736	Negative charged surface: 221.737	Volume: 357.625
Hydrophobic surface: 551.427	Hydrophilic surface: 48.046

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

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:

MMs01008600
CHEMDIV-ZINC06744145