MMsINC Database Search


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MMsINC code: MMs02815397

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1ccc(cc1)\C=C(/C)\c1ccccc1

InChI:

InChI=1/C14H13N/c1-12(14-5-3-2-4-6-14)11-13-7-9-15-10-8-13/h2-11H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1249 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.33132	SlogP: 3.6421	Reactive groups: 0

Topological Properties
Globularity: 0.207111	Sterimol/B1: 2.23925	Sterimol/B2: 3.17977	Sterimol/B3: 3.72433
Sterimol/B4: 7.47268	Sterimol/L: 10.9885

Surface and Volume Properties
Accessible surface: 408.402	Positive charged surface: 274.704	Negative charged surface: 133.697	Volume: 211.125
Hydrophobic surface: 392.332	Hydrophilic surface: 16.07

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.