ANALYTICONDISCOVERY-ZINC05399347

MMsINC code: MMs00036310

• Type: Neutral
• Formula: C₂₆H₂₆F₃N₅O₃
• SMILES: FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccc(N(C)C)cc3)C2OC1
• InChI: InChI=1/C26H26F3N5O3/c1-34(2)18-9-5-15(6-10-18)19-11-12-30-25(32-19)33-21-14-37-22-20(13-36-23(21)22)31-24(35)16-3-7-17(8-4-16)26(27,28)29/h3-12,20-23H,13-14H2,1-2H3,(H,31,35)(H,30,32,33)/t20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=141.098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.52 g/mol
• logS: -6.58851
• SlogP: 3.9166
• Reactive groups: 0

Topological Properties

• Globularity: 0.013568
• Sterimol/B1: 2.43552
• Sterimol/B2: 3.55071
• Sterimol/B3: 3.78307
• Sterimol/B4: 9.69671
• Sterimol/L: 25.1061

Surface and Volume Properties

• Accessible surface: 813.339
• Positive charged surface: 515.269
• Negative charged surface: 292.76
• Volume: 455.875
• Hydrophobic surface: 601.422
• Hydrophilic surface: 211.917

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0