MMsINC Database Search


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MMsINC code: MMs01978026

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

o1c(C(=O)Nc2cc(ccc2)C)c(nc1C)C

InChI:

InChI=1/C13H14N2O2/c1-8-5-4-6-11(7-8)15-13(16)12-9(2)14-10(3)17-12/h4-7H,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1053 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.10192	SlogP: 2.85216	Reactive groups: 0

Topological Properties
Globularity: 0.0299476	Sterimol/B1: 2.56447	Sterimol/B2: 3.01938	Sterimol/B3: 3.35293
Sterimol/B4: 6.06603	Sterimol/L: 14.5834

Surface and Volume Properties
Accessible surface: 470.088	Positive charged surface: 300.882	Negative charged surface: 169.206	Volume: 226.25
Hydrophobic surface: 398.797	Hydrophilic surface: 71.291

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: no related molecules available.