ANALYTICONDISCOVERY-ZINC04201048

MMsINC code: MMs00029734

• Type: Neutral
• Formula: C₂₂H₂₄F₂N₆O₅
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2nccnc2)C1C(=O)NCCCC(OC)=O
• InChI: InChI=1/C22H24F2N6O5/c1-35-18(31)3-2-7-27-20(32)19-16(6-10-30(19)21(33)17-12-25-8-9-26-17)29-22(34)28-15-5-4-13(23)11-14(15)24/h4-5,8-9,11-12,16,19H,2-3,6-7,10H2,1H3,(H,27,32)(H2,28,29,34)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=111.034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.467 g/mol
• logS: -2.50431
• SlogP: 1.229
• Reactive groups: 1

Topological Properties

• Globularity: 0.0574376
• Sterimol/B1: 2.32822
• Sterimol/B2: 3.83342
• Sterimol/B3: 4.05643
• Sterimol/B4: 13.9507
• Sterimol/L: 19.0092

Surface and Volume Properties

• Accessible surface: 800.396
• Positive charged surface: 563.319
• Negative charged surface: 237.078
• Volume: 426
• Hydrophobic surface: 623.623
• Hydrophilic surface: 176.773

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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