MMsINC Database Search


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MMsINC code: MMs02543686

Type: Tautomer
Formula: C₁₅H₁₇N

SMILES:

N(Cc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C15H17N/c1-13-7-9-15(10-8-13)12-16-11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2564 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -3.3672	SlogP: 3.81762	Reactive groups: 0

Topological Properties
Globularity: 0.108418	Sterimol/B1: 2.36985	Sterimol/B2: 3.63024	Sterimol/B3: 3.64076
Sterimol/B4: 5.03908	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 486.895	Positive charged surface: 296.939	Negative charged surface: 189.956	Volume: 237.75
Hydrophobic surface: 461.946	Hydrophilic surface: 24.949

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

search links for this molecule:

Parent related molecule:

MMs02543685
OAKWOOD-ZINC02390503