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MMsINC code: MMs02245393

Type: Tautomer
Formula: C₁₅H₁₆Cl₂N+

SMILES:

Clc1ccc(cc1)CC[NH2+]Cc1ccc(Cl)cc1

InChI:

InChI=1/C15H15Cl2N/c16-14-5-1-12(2-6-14)9-10-18-11-13-3-7-15(17)8-4-13/h1-8,18H,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3363 kcal/mol

Physical Properties
Molecular Weight: 281.206 g/mol	logS: -4.39894	SlogP: 3.56587	Reactive groups: 0

Topological Properties
Globularity: 0.0355619	Sterimol/B1: 2.4388	Sterimol/B2: 2.69783	Sterimol/B3: 3.49936
Sterimol/B4: 4.86237	Sterimol/L: 18.8372

Surface and Volume Properties
Accessible surface: 538.091	Positive charged surface: 265.063	Negative charged surface: 273.028	Volume: 270.5
Hydrophobic surface: 507.828	Hydrophilic surface: 30.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02245392
NCID-ZINC01590440