MMsINC Database Search


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

MMsINC code: MMs03310157

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccccc1CC(=O)Nc1ncc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0355 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.68031	SlogP: 2.57979	Reactive groups: 0

Topological Properties
Globularity: 0.122506	Sterimol/B1: 2.5336	Sterimol/B2: 4.49693	Sterimol/B3: 4.89864
Sterimol/B4: 5.29094	Sterimol/L: 15.0723

Surface and Volume Properties
Accessible surface: 514.185	Positive charged surface: 364.775	Negative charged surface: 149.411	Volume: 256.75
Hydrophobic surface: 459.253	Hydrophilic surface: 54.932

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.