MMsINC Database Search


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MMsINC code: MMs02308949

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5526 kcal/mol

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

Topological Properties
Globularity: 0.18974	Sterimol/B1: 2.32983	Sterimol/B2: 3.03097	Sterimol/B3: 3.96049
Sterimol/B4: 6.90377	Sterimol/L: 10.7101

Surface and Volume Properties
Accessible surface: 407.507	Positive charged surface: 270.527	Negative charged surface: 136.98	Volume: 211.875
Hydrophobic surface: 391.45	Hydrophilic surface: 16.057

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.