MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02993882

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(CN(C(=O)C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O2/c1-9(16)15(2)8-13(17)11-7-14-12-6-4-3-5-10(11)12/h3-7,14H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5774 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.05363	SlogP: 1.8289	Reactive groups: 0

Topological Properties
Globularity: 0.064933	Sterimol/B1: 2.96316	Sterimol/B2: 3.56396	Sterimol/B3: 4.54808
Sterimol/B4: 5.22537	Sterimol/L: 14.3204

Surface and Volume Properties
Accessible surface: 454.044	Positive charged surface: 272.844	Negative charged surface: 175.724	Volume: 226.875
Hydrophobic surface: 346.453	Hydrophilic surface: 107.591

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.