ANALYTICONDISCOVERY-ZINC04259153

MMsINC code: MMs00033750

• Type: Neutral
• Formula: C₂₆H₂₈F₃N₅O₆
• SMILES: FC(F)(F)c1nc(ncc1)N1CCC(CC1)C(=O)NC1C2OCC(OC(=O)Nc3ccc(cc3)C(=O)C)C2OC1
• InChI: InChI=1/C26H28F3N5O6/c1-14(35)15-2-4-17(5-3-15)31-25(37)40-19-13-39-21-18(12-38-22(19)21)32-23(36)16-7-10-34(11-8-16)24-30-9-6-20(33-24)26(27,28)29/h2-6,9,16,18-19,21-22H,7-8,10-13H2,1H3,(H,31,37)(H,32,36)/t18-,19+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=162.74 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.533 g/mol
• logS: -5.47627
• SlogP: 3.1256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0222845
• Sterimol/B1: 3.40781
• Sterimol/B2: 4.13593
• Sterimol/B3: 4.21887
• Sterimol/B4: 5.27464
• Sterimol/L: 28.0581

Surface and Volume Properties

• Accessible surface: 858.945
• Positive charged surface: 552.116
• Negative charged surface: 306.829
• Volume: 479.125
• Hydrophobic surface: 567.628
• Hydrophilic surface: 291.317

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0