MMsINC Database Search


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MMsINC code: MMs00049242

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

Nc1cc(ccc1)-c1ccccc1C

InChI:

InChI=1/C13H13N/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6505 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -4.00606	SlogP: 3.24422	Reactive groups: 0

Topological Properties
Globularity: 0.0993996	Sterimol/B1: 2.18106	Sterimol/B2: 2.22677	Sterimol/B3: 3.91813
Sterimol/B4: 6.17503	Sterimol/L: 12.154

Surface and Volume Properties
Accessible surface: 398.873	Positive charged surface: 239.526	Negative charged surface: 156.762	Volume: 197.875
Hydrophobic surface: 337.844	Hydrophilic surface: 61.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.