MMsINC Database Search


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

MMsINC code: MMs00105405

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ncccc1)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3108 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.1192	SlogP: 2.71594	Reactive groups: 0

Topological Properties
Globularity: 0.00747728	Sterimol/B1: 2.42732	Sterimol/B2: 2.51527	Sterimol/B3: 3.16454
Sterimol/B4: 5.5442	Sterimol/L: 17.19

Surface and Volume Properties
Accessible surface: 519.551	Positive charged surface: 337.412	Negative charged surface: 182.139	Volume: 258
Hydrophobic surface: 452.609	Hydrophilic surface: 66.942

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.