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MMsINC code: MMs00002379

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C13H14N2O2/c1-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0594 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.22183	SlogP: 1.84319	Reactive groups: 0

Topological Properties
Globularity: 0.0491787	Sterimol/B1: 3.10355	Sterimol/B2: 3.23027	Sterimol/B3: 4.03846
Sterimol/B4: 5.14661	Sterimol/L: 12.4656

Surface and Volume Properties
Accessible surface: 439.32	Positive charged surface: 285.242	Negative charged surface: 148.45	Volume: 219.5
Hydrophobic surface: 308.26	Hydrophilic surface: 131.06

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.