MMsINC Database Search


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

MMsINC code: MMs02915502

Type: Neutral
Formula: C₂₁H₁₇F₂N₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1nc(ccc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H17F2N3O2/c22-16-8-4-14(5-9-16)12-24-20(27)18-2-1-3-19(26-18)21(28)25-13-15-6-10-17(23)11-7-15/h1-11H,12-13H2,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5468 kcal/mol

Physical Properties
Molecular Weight: 381.382 g/mol	logS: -4.8506	SlogP: 3.7526	Reactive groups: 0

Topological Properties
Globularity: 0.119749	Sterimol/B1: 3.61886	Sterimol/B2: 3.62129	Sterimol/B3: 5.71302
Sterimol/B4: 5.71372	Sterimol/L: 14.5435

Surface and Volume Properties
Accessible surface: 628.259	Positive charged surface: 335.005	Negative charged surface: 293.254	Volume: 346.375
Hydrophobic surface: 517.553	Hydrophilic surface: 110.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.