MMsINC Database Search


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

MMsINC code: MMs00355041

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CCCC(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C15H16N2O2/c18-15(17-13-6-4-10-16-12-13)9-5-11-19-14-7-2-1-3-8-14/h1-4,6-8,10,12H,5,9,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.633 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.25724	SlogP: 2.8793	Reactive groups: 0

Topological Properties
Globularity: 0.0116976	Sterimol/B1: 2.57566	Sterimol/B2: 2.63856	Sterimol/B3: 3.55068
Sterimol/B4: 4.18837	Sterimol/L: 18.6889

Surface and Volume Properties
Accessible surface: 524.061	Positive charged surface: 354.649	Negative charged surface: 169.412	Volume: 256.125
Hydrophobic surface: 457.671	Hydrophilic surface: 66.39

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.