MMsINC Database Search


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

MMsINC code: MMs00282924

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C15H16N2O2/c1-2-10-19-14-7-5-12(6-8-14)15(18)17-13-4-3-9-16-11-13/h3-9,11H,2,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5042 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.67609	SlogP: 3.1227	Reactive groups: 0

Topological Properties
Globularity: 0.0122317	Sterimol/B1: 2.45433	Sterimol/B2: 2.72845	Sterimol/B3: 2.84137
Sterimol/B4: 5.73573	Sterimol/L: 18.4039

Surface and Volume Properties
Accessible surface: 517.222	Positive charged surface: 350.186	Negative charged surface: 167.037	Volume: 256.375
Hydrophobic surface: 433.5	Hydrophilic surface: 83.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.