MMsINC Database Search


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MMsINC code: MMs03241291

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1ccccc1\C=C\c1ccc(cc1)C

InChI:

InChI=1/C14H13N/c1-12-5-7-13(8-6-12)9-10-14-4-2-3-11-15-14/h2-11H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.653 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.00086	SlogP: 3.56042	Reactive groups: 0

Topological Properties
Globularity: 0.00388764	Sterimol/B1: 2.10392	Sterimol/B2: 2.51235	Sterimol/B3: 3.43309
Sterimol/B4: 4.27559	Sterimol/L: 15.1927

Surface and Volume Properties
Accessible surface: 441.749	Positive charged surface: 257.354	Negative charged surface: 184.395	Volume: 212.75
Hydrophobic surface: 428.467	Hydrophilic surface: 13.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.