MMsINC Database Search


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

MMsINC code: MMs02289958

Type: Neutral
Formula: C₂₃H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc2nc(COc3ccc(OC)cc3)c(nc2cc1)-c1ccccc1

InChI:

InChI=1/C23H17F3N2O2/c1-29-17-8-10-18(11-9-17)30-14-21-22(15-5-3-2-4-6-15)28-19-12-7-16(23(24,25)26)13-20(19)27-21/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.077 kcal/mol

Physical Properties
Molecular Weight: 410.395 g/mol	logS: -6.15739	SlogP: 6.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0537293	Sterimol/B1: 2.25053	Sterimol/B2: 3.46593	Sterimol/B3: 4.93155
Sterimol/B4: 8.78069	Sterimol/L: 18.8276

Surface and Volume Properties
Accessible surface: 659.655	Positive charged surface: 347.178	Negative charged surface: 309.672	Volume: 361.875
Hydrophobic surface: 500.151	Hydrophilic surface: 159.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.