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MMsINC code: MMs01058785

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1ccccc1CC

InChI:

InChI=1/C16H20N2O2/c1-3-12-6-4-5-7-15(12)18-9-14-13(10-19)8-17-11(2)16(14)20/h4-8,18-20H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5077 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.32531	SlogP: 3.15249	Reactive groups: 0

Topological Properties
Globularity: 0.176391	Sterimol/B1: 2.05645	Sterimol/B2: 2.67208	Sterimol/B3: 5.30855
Sterimol/B4: 7.85762	Sterimol/L: 13.8294

Surface and Volume Properties
Accessible surface: 522.062	Positive charged surface: 352.037	Negative charged surface: 170.025	Volume: 279.25
Hydrophobic surface: 367.969	Hydrophilic surface: 154.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.