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MMsINC code: MMs02343717

Type: Tautomer
Formula: C₁₆H₁₆Cl₃N

SMILES:

Clc1ccc(cc1)CN(Cc1ccc(Cl)cc1)CCCl

InChI:

InChI=1/C16H16Cl3N/c17-9-10-20(11-13-1-5-15(18)6-2-13)12-14-3-7-16(19)8-4-14/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5521 kcal/mol

Physical Properties
Molecular Weight: 328.67 g/mol	logS: -5.25809	SlogP: 5.7672	Reactive groups: 1

Topological Properties
Globularity: 0.172514	Sterimol/B1: 2.92503	Sterimol/B2: 3.48823	Sterimol/B3: 4.02817
Sterimol/B4: 8.07051	Sterimol/L: 14.9698

Surface and Volume Properties
Accessible surface: 554.515	Positive charged surface: 228.51	Negative charged surface: 326.005	Volume: 298.5
Hydrophobic surface: 471.264	Hydrophilic surface: 83.251

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

MMs02343716
NCID-ZINC01718333