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MMsINC code: MMs00728899

Type: Ionized
Formula: C₁₉H₂₂Cl₂NO+

SMILES:

Clc1cc(cc(Cl)c1OCc1ccccc1)C[NH2+]C1CCCC1

InChI:

InChI=1/C19H21Cl2NO/c20-17-10-15(12-22-16-8-4-5-9-16)11-18(21)19(17)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-11,16,22H,4-5,8-9,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1303 kcal/mol

Physical Properties
Molecular Weight: 351.297 g/mol	logS: -5.34377	SlogP: 5.1112	Reactive groups: 0

Topological Properties
Globularity: 0.0302702	Sterimol/B1: 2.79649	Sterimol/B2: 3.91661	Sterimol/B3: 4.11698
Sterimol/B4: 5.42839	Sterimol/L: 19.4191

Surface and Volume Properties
Accessible surface: 619.812	Positive charged surface: 360.332	Negative charged surface: 259.48	Volume: 337.75
Hydrophobic surface: 584.806	Hydrophilic surface: 35.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00728898
CHEMBRIDGE-ZINC02863733