MMsINC Database Search


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

MMsINC code: MMs00920450

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1noc(c1)CC(C)C

InChI:

InChI=1/C15H17FN2O2/c1-10(2)7-13-8-14(18-20-13)15(19)17-9-11-3-5-12(16)6-4-11/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1252 kcal/mol

Physical Properties
Molecular Weight: 276.311 g/mol	logS: -3.93876	SlogP: 3.20857	Reactive groups: 0

Topological Properties
Globularity: 0.0471314	Sterimol/B1: 2.09446	Sterimol/B2: 3.39218	Sterimol/B3: 3.71051
Sterimol/B4: 5.77606	Sterimol/L: 17.2581

Surface and Volume Properties
Accessible surface: 539.645	Positive charged surface: 315.549	Negative charged surface: 224.095	Volume: 263
Hydrophobic surface: 411.697	Hydrophilic surface: 127.948

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.