MMsINC Database Search


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

MMsINC code: MMs02990162

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc(NC(=O)c2cc3c(cc2)cccc3)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9716 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.19174	SlogP: 4.41454	Reactive groups: 0

Topological Properties
Globularity: 0.0131098	Sterimol/B1: 2.1223	Sterimol/B2: 2.47374	Sterimol/B3: 3.02993
Sterimol/B4: 6.63	Sterimol/L: 17.069

Surface and Volume Properties
Accessible surface: 533.697	Positive charged surface: 297.246	Negative charged surface: 225.889	Volume: 289.25
Hydrophobic surface: 460.09	Hydrophilic surface: 73.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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.