MMsINC Database Search


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MMsINC code: MMs00298079

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

N(c1cc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9834 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -5.357	SlogP: 4.89182	Reactive groups: 0

Topological Properties
Globularity: 0.0591478	Sterimol/B1: 2.19256	Sterimol/B2: 2.25429	Sterimol/B3: 4.16955
Sterimol/B4: 6.48292	Sterimol/L: 14.4241

Surface and Volume Properties
Accessible surface: 474.96	Positive charged surface: 266.64	Negative charged surface: 198.646	Volume: 246.5
Hydrophobic surface: 456.79	Hydrophilic surface: 18.17

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.