MMsINC Database Search


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

MMsINC code: MMs01046526

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1CCN(c2c1cccc2)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O3/c1-20-13-8-6-12(7-9-13)17-16(19)18-10-11-21-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.11 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.39566	SlogP: 3.1261	Reactive groups: 0

Topological Properties
Globularity: 0.0237039	Sterimol/B1: 2.96338	Sterimol/B2: 3.00987	Sterimol/B3: 3.8045
Sterimol/B4: 6.0554	Sterimol/L: 16.3561

Surface and Volume Properties
Accessible surface: 514.063	Positive charged surface: 354.587	Negative charged surface: 159.476	Volume: 267
Hydrophobic surface: 468.165	Hydrophilic surface: 45.898

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.