MMsINC Database Search


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

MMsINC code: MMs00603650

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H18N2O3/c1-11-5-4-6-15(17-11)18-16(19)10-12-7-8-13(20-2)14(9-12)21-3/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)=83.7312 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.88361	SlogP: 2.58839	Reactive groups: 0

Topological Properties
Globularity: 0.153847	Sterimol/B1: 2.35933	Sterimol/B2: 3.63231	Sterimol/B3: 5.58415
Sterimol/B4: 6.71308	Sterimol/L: 16.0303

Surface and Volume Properties
Accessible surface: 559.873	Positive charged surface: 415.624	Negative charged surface: 144.249	Volume: 281.875
Hydrophobic surface: 489.421	Hydrophilic surface: 70.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.