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MMsINC code: MMs03022564

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N(C(Cc1ccccc1)(C)C)CCC#N

InChI:

InChI=1/C13H18N2/c1-13(2,15-10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8,15H,6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6744 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.10056	SlogP: 2.51095	Reactive groups: 0

Topological Properties
Globularity: 0.0956049	Sterimol/B1: 2.33671	Sterimol/B2: 2.7334	Sterimol/B3: 4.04597
Sterimol/B4: 4.95299	Sterimol/L: 14.9804

Surface and Volume Properties
Accessible surface: 441.8	Positive charged surface: 278.672	Negative charged surface: 163.128	Volume: 225
Hydrophobic surface: 317.689	Hydrophilic surface: 124.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03022565
PUBCHEM-ZINC03613991