MMsINC Database Search


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MMsINC code: MMs03306215

Type: Ionized
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccccc1Cc1ccccc1C[NH+](C)C

InChI:

InChI=1/C16H18ClN/c1-18(2)12-15-9-4-3-7-13(15)11-14-8-5-6-10-16(14)17/h3-10H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3506 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.76916	SlogP: 2.84167	Reactive groups: 0

Topological Properties
Globularity: 0.145888	Sterimol/B1: 2.93346	Sterimol/B2: 4.31758	Sterimol/B3: 5.2578
Sterimol/B4: 5.90903	Sterimol/L: 13.4852

Surface and Volume Properties
Accessible surface: 500.093	Positive charged surface: 326.294	Negative charged surface: 173.799	Volume: 276
Hydrophobic surface: 449.498	Hydrophilic surface: 50.595

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:

MMs03306214
PUBCHEM-ZINC05557619