MMsINC Database Search


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MMsINC code: MMs03168925

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

n1ccc2c(cccc2)c1Cc1ccc(cc1)C

InChI:

InChI=1/C17H15N/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0246 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -4.43439	SlogP: 4.13399	Reactive groups: 0

Topological Properties
Globularity: 0.132907	Sterimol/B1: 2.1368	Sterimol/B2: 4.05229	Sterimol/B3: 5.05803
Sterimol/B4: 5.80322	Sterimol/L: 13.2171

Surface and Volume Properties
Accessible surface: 477.24	Positive charged surface: 285.262	Negative charged surface: 180.691	Volume: 248.25
Hydrophobic surface: 469.694	Hydrophilic surface: 7.546

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.