MMsINC Database Search


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

MMsINC code: MMs02105744

Type: Neutral
Formula: C₂₂H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H15F3N2O3/c1-12(13-7-3-2-4-8-13)26-20(29)16-11-15-18(28)14-9-5-6-10-17(14)30-21(15)27-19(16)22(23,24)25/h2-12H,1H3,(H,26,29)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.81 kcal/mol

Physical Properties
Molecular Weight: 412.367 g/mol	logS: -6.51047	SlogP: 5.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0639175	Sterimol/B1: 1.969	Sterimol/B2: 5.31454	Sterimol/B3: 5.54538
Sterimol/B4: 6.005	Sterimol/L: 17.872

Surface and Volume Properties
Accessible surface: 625.533	Positive charged surface: 295.459	Negative charged surface: 330.074	Volume: 350.625
Hydrophobic surface: 430.983	Hydrophilic surface: 194.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.