MMsINC Database Search


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

MMsINC code: MMs02662648

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1cc(ccc1)C

InChI:

InChI=1/C15H16N2O2/c1-11-4-3-5-13(8-11)19-10-15(18)17-14-9-12(2)6-7-16-14/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)=65.7341 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.43265	SlogP: 2.71594	Reactive groups: 0

Topological Properties
Globularity: 0.00648121	Sterimol/B1: 2.52799	Sterimol/B2: 2.59038	Sterimol/B3: 3.23468
Sterimol/B4: 5.7697	Sterimol/L: 17.8195

Surface and Volume Properties
Accessible surface: 524.165	Positive charged surface: 338.481	Negative charged surface: 185.684	Volume: 255.5
Hydrophobic surface: 451.308	Hydrophilic surface: 72.857

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.