MMsINC Database Search


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

MMsINC code: MMs00924479

Type: Neutral
Formula: C₂₃H₂₃F₃N₄O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H23F3N4O2/c1-31-19-9-8-16(14-20(19)32-2)18-15-21(23(24,25)26)28-22(27-18)30-12-10-29(11-13-30)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=220.02 kcal/mol

Physical Properties
Molecular Weight: 444.457 g/mol	logS: -6.39289	SlogP: 4.8177	Reactive groups: 0

Topological Properties
Globularity: 0.0299003	Sterimol/B1: 3.24265	Sterimol/B2: 3.39308	Sterimol/B3: 4.83705
Sterimol/B4: 8.3164	Sterimol/L: 20.4867

Surface and Volume Properties
Accessible surface: 712.299	Positive charged surface: 450.172	Negative charged surface: 256.719	Volume: 399.25
Hydrophobic surface: 545.505	Hydrophilic surface: 166.794

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.