MMsINC Database Search


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MMsINC code: MMs02543688

Type: Tautomer
Formula: C₁₅H₁₇N

SMILES:

N(Cc1ccccc1C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1161 kcal/mol

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

Topological Properties
Globularity: 0.110569	Sterimol/B1: 2.28853	Sterimol/B2: 3.24687	Sterimol/B3: 3.59176
Sterimol/B4: 6.10652	Sterimol/L: 14.0399

Surface and Volume Properties
Accessible surface: 463.467	Positive charged surface: 276.15	Negative charged surface: 187.317	Volume: 237.75
Hydrophobic surface: 442.277	Hydrophilic surface: 21.19

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:

MMs02543687
OAKWOOD-ZINC02390507