MMsINC Database Search


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

MMsINC code: MMs00485603

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C17H19NO2/c1-12-8-13(2)10-15(9-12)18-17(19)11-14-4-6-16(20-3)7-5-14/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1883 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.41456	SlogP: 3.49321	Reactive groups: 0

Topological Properties
Globularity: 0.0488022	Sterimol/B1: 3.27426	Sterimol/B2: 3.41723	Sterimol/B3: 4.07696
Sterimol/B4: 6.01618	Sterimol/L: 17.0087

Surface and Volume Properties
Accessible surface: 544.852	Positive charged surface: 373.635	Negative charged surface: 171.216	Volume: 279.5
Hydrophobic surface: 496.409	Hydrophilic surface: 48.443

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.