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MMsINC code: MMs01058761

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1ccccc1

InChI:

InChI=1/C14H16N2O2/c1-10-14(18)13(11(9-17)7-15-10)8-16-12-5-3-2-4-6-12/h2-7,16-18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3485 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -1.64962	SlogP: 2.59012	Reactive groups: 0

Topological Properties
Globularity: 0.0957821	Sterimol/B1: 2.34068	Sterimol/B2: 3.58999	Sterimol/B3: 3.80957
Sterimol/B4: 8.06282	Sterimol/L: 14.1783

Surface and Volume Properties
Accessible surface: 479.706	Positive charged surface: 313.253	Negative charged surface: 166.453	Volume: 242.125
Hydrophobic surface: 337.449	Hydrophilic surface: 142.257

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.