MMsINC Database Search


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

MMsINC code: MMs02663825

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1ncc(cc1)C)c1ccc(cc1C)C

InChI:

InChI=1/C16H18N2O2/c1-11-4-6-14(13(3)8-11)20-10-16(19)18-15-7-5-12(2)9-17-15/h4-9H,10H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1771 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.27967	SlogP: 3.02436	Reactive groups: 0

Topological Properties
Globularity: 0.00770544	Sterimol/B1: 2.54483	Sterimol/B2: 2.5471	Sterimol/B3: 3.43595
Sterimol/B4: 5.41747	Sterimol/L: 18.3074

Surface and Volume Properties
Accessible surface: 549.907	Positive charged surface: 360.75	Negative charged surface: 189.157	Volume: 274.875
Hydrophobic surface: 482.965	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.