ANALYTICONDISCOVERY-ZINC03839211

MMsINC code: MMs00026444

• Type: Neutral
• Formula: C₂₄H₂₉F₂N₅O₅
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2n(ccc2)C)C1C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C24H29F2N5O5/c1-13(2)19(23(34)36-4)29-21(32)20-17(9-11-31(20)22(33)18-6-5-10-30(18)3)28-24(35)27-16-8-7-14(25)12-15(16)26/h5-8,10,12-13,17,19-20H,9,11H2,1-4H3,(H,29,32)(H2,27,28,35)/t17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=110.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.522 g/mol
• logS: -4.00488
• SlogP: 2.3811
• Reactive groups: 0

Topological Properties

• Globularity: 0.118218
• Sterimol/B1: 3.79217
• Sterimol/B2: 5.49552
• Sterimol/B3: 6.25477
• Sterimol/B4: 7.73102
• Sterimol/L: 19.4305

Surface and Volume Properties

• Accessible surface: 779.794
• Positive charged surface: 499.565
• Negative charged surface: 280.229
• Volume: 452.5
• Hydrophobic surface: 606.388
• Hydrophilic surface: 173.406

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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