MMsINC Database Search


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

MMsINC code: MMs01261091

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C17H19NO2/c1-12-7-8-13(2)16(9-12)17(19)18-11-14-5-4-6-15(10-14)20-3/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)=69.4215 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.29713	SlogP: 3.50844	Reactive groups: 0

Topological Properties
Globularity: 0.068875	Sterimol/B1: 2.0712	Sterimol/B2: 3.86511	Sterimol/B3: 4.01628
Sterimol/B4: 7.709	Sterimol/L: 15.6606

Surface and Volume Properties
Accessible surface: 545.417	Positive charged surface: 359.343	Negative charged surface: 186.074	Volume: 277.25
Hydrophobic surface: 501.618	Hydrophilic surface: 43.799

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.