MMsINC Database Search


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

MMsINC code: MMs02898648

Type: Neutral
Formula: C₂₄H₂₁F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(c2c3c([nH]c2C)cccc3)c2ccccc2OC)ccc1

InChI:

InChI=1/C24H21F3N2O/c1-15-22(18-10-3-5-12-20(18)28-15)23(19-11-4-6-13-21(19)30-2)29-17-9-7-8-16(14-17)24(25,26)27/h3-14,23,28-29H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.438 kcal/mol

Physical Properties
Molecular Weight: 410.439 g/mol	logS: -6.42736	SlogP: 7.11222	Reactive groups: 0

Topological Properties
Globularity: 0.309843	Sterimol/B1: 2.39164	Sterimol/B2: 5.34176	Sterimol/B3: 7.1571
Sterimol/B4: 8.38128	Sterimol/L: 14.6524

Surface and Volume Properties
Accessible surface: 641.648	Positive charged surface: 335.009	Negative charged surface: 303.204	Volume: 378.75
Hydrophobic surface: 504.829	Hydrophilic surface: 136.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.