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MMsINC code: MMs02819638

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1Cc1ccccc1N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.714 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -1.8156	SlogP: 2.36839	Reactive groups: 0

Topological Properties
Globularity: 0.208186	Sterimol/B1: 2.31835	Sterimol/B2: 3.41595	Sterimol/B3: 5.54365
Sterimol/B4: 8.19107	Sterimol/L: 12.5678

Surface and Volume Properties
Accessible surface: 506.326	Positive charged surface: 381.925	Negative charged surface: 124.402	Volume: 276.25
Hydrophobic surface: 386.305	Hydrophilic surface: 120.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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.