MMsINC Database Search


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MMsINC code: MMs02548278

Type: Tautomer
Formula: C₁₅H₁₆ClN

SMILES:

Clc1ccccc1C(NCc1ccccc1)C

InChI:

InChI=1/C15H16ClN/c1-12(14-9-5-6-10-15(14)16)17-11-13-7-3-2-4-8-13/h2-10,12,17H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2749 kcal/mol

Physical Properties
Molecular Weight: 245.753 g/mol	logS: -3.95478	SlogP: 4.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0976682	Sterimol/B1: 2.18691	Sterimol/B2: 2.63894	Sterimol/B3: 4.34903
Sterimol/B4: 6.55353	Sterimol/L: 14.2973

Surface and Volume Properties
Accessible surface: 490.437	Positive charged surface: 253.925	Negative charged surface: 236.513	Volume: 250.75
Hydrophobic surface: 460.336	Hydrophilic surface: 30.101

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02548277
OAKWOOD-ZINC04240682