ANALYTICONDISCOVERY-ZINC04200985

MMsINC code: MMs00029701

• Type: Neutral
• Formula: C₂₆H₂₅F₂N₇O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2nccnc2)C1C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C26H25F2N7O4/c27-16-6-7-18(17(28)13-16)33-26(39)34-19-8-11-35(25(38)21-14-30-9-10-31-21)22(19)24(37)32-20(23(29)36)12-15-4-2-1-3-5-15/h1-7,9-10,13-14,19-20,22H,8,11-12H2,(H2,29,36)(H,32,37)(H2,33,34,39)/t19-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=151.651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.527 g/mol
• logS: -4.12038
• SlogP: 1.37237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0960012
• Sterimol/B1: 3.03959
• Sterimol/B2: 5.76606
• Sterimol/B3: 6.08663
• Sterimol/B4: 6.92629
• Sterimol/L: 19.3034

Surface and Volume Properties

• Accessible surface: 755.32
• Positive charged surface: 480.148
• Negative charged surface: 275.172
• Volume: 468
• Hydrophobic surface: 561.274
• Hydrophilic surface: 194.046

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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