MMsINC Database Search


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MMsINC code: MMs03216751

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1ccccc1C(=C)c1ccccc1C

InChI:

InChI=1/C14H13N/c1-11-7-3-4-8-13(11)12(2)14-9-5-6-10-15-14/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.502 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.00086	SlogP: 3.26881	Reactive groups: 0

Topological Properties
Globularity: 0.177579	Sterimol/B1: 2.18132	Sterimol/B2: 2.38682	Sterimol/B3: 4.7832
Sterimol/B4: 5.85305	Sterimol/L: 12.2704

Surface and Volume Properties
Accessible surface: 420.554	Positive charged surface: 247.512	Negative charged surface: 173.042	Volume: 213.125
Hydrophobic surface: 390.006	Hydrophilic surface: 30.548

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.