MMsINC Database Search


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MMsINC code: MMs03216145

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1cc(ccc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C14H13N/c1-12-4-6-13(7-5-12)8-9-14-3-2-10-15-11-14/h2-11H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6095 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.16139	SlogP: 3.56042	Reactive groups: 0

Topological Properties
Globularity: 0.00403801	Sterimol/B1: 2.10336	Sterimol/B2: 2.51231	Sterimol/B3: 3.30692
Sterimol/B4: 4.32919	Sterimol/L: 15.182

Surface and Volume Properties
Accessible surface: 437.682	Positive charged surface: 261.953	Negative charged surface: 175.728	Volume: 213.375
Hydrophobic surface: 422.335	Hydrophilic surface: 15.347

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.