ENAMINE-ZINC02630987

MMsINC code: MMs01262204

• Type: Neutral
• Formula: C₂₆H₂₅F₃N₅O₃+
• SMILES: FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)Cn3c4c([nH+]c3NCC(O)C)cccc4)ccc2)ccc1
• InChI: InChI=1/C26H24F3N5O3/c1-16(35)14-30-25-33-21-10-2-3-11-22(21)34(25)15-23(36)31-19-8-4-6-17(12-19)24(37)32-20-9-5-7-18(13-20)26(27,28)29/h2-13,16,35H,14-15H2,1H3,(H,30,33)(H,31,36)(H,32,37)/p+1/t16-/m0/s1

Potential Energy
Epot(MMFF94)=55.5281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.512 g/mol
• logS: -7.22004
• SlogP: 4.7358
• Reactive groups: 0

Topological Properties

• Globularity: 0.043989
• Sterimol/B1: 2.0607
• Sterimol/B2: 3.81817
• Sterimol/B3: 4.16836
• Sterimol/B4: 12.1851
• Sterimol/L: 20.9208

Surface and Volume Properties

• Accessible surface: 816.414
• Positive charged surface: 457.499
• Negative charged surface: 358.915
• Volume: 458.125
• Hydrophobic surface: 543.715
• Hydrophilic surface: 272.699

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 3
• 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: 0