MMsINC Database Search


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

MMsINC code: MMs00726167

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17FN2O2/c1-12(14-5-3-2-4-6-14)20-17(22)16(21)19-11-13-7-9-15(18)10-8-13/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7745 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -4.09367	SlogP: 2.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0621955	Sterimol/B1: 2.06194	Sterimol/B2: 3.03338	Sterimol/B3: 4.13343
Sterimol/B4: 5.7935	Sterimol/L: 18.3238

Surface and Volume Properties
Accessible surface: 574.096	Positive charged surface: 313.487	Negative charged surface: 260.609	Volume: 286.75
Hydrophobic surface: 457.552	Hydrophilic surface: 116.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.