MMsINC Database Search


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MMsINC code: MMs03217824

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1cc(ccc1)CCc1ccccc1

InChI:

InChI=1/C14H15N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1914 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.59706	SlogP: 3.05394	Reactive groups: 0

Topological Properties
Globularity: 0.0244921	Sterimol/B1: 2.60767	Sterimol/B2: 2.85604	Sterimol/B3: 3.7159
Sterimol/B4: 4.46384	Sterimol/L: 14.2099

Surface and Volume Properties
Accessible surface: 442.819	Positive charged surface: 262.505	Negative charged surface: 180.314	Volume: 216.5
Hydrophobic surface: 382.637	Hydrophilic surface: 60.182

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.