MMsINC Database Search


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

MMsINC code: MMs00112147

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(CC)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H17NO2/c1-2-22-16-12-10-15(11-13-16)20-19(21)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0697 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.61034	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0178565	Sterimol/B1: 2.70988	Sterimol/B2: 3.11498	Sterimol/B3: 4.1581
Sterimol/B4: 5.7289	Sterimol/L: 17.5358

Surface and Volume Properties
Accessible surface: 557.89	Positive charged surface: 321.08	Negative charged surface: 225.43	Volume: 292.75
Hydrophobic surface: 498.296	Hydrophilic surface: 59.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.