ANALYTICONDISCOVERY-ZINC03842134

MMsINC code: MMs00028915

• Type: Neutral
• Formula: C₂₈H₃₃FN₄O₅
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1cccnc1)C(OC)=O
• InChI: InChI=1/C28H33FN4O5/c1-38-28(37)23(15-19-7-6-12-30-17-19)31-25(34)24-18-32(26(35)21-10-5-11-22(29)16-21)13-14-33(24)27(36)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,23-24H,2-4,8-9,13-15,18H2,1H3,(H,31,34)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=196.049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.593 g/mol
• logS: -4.94191
• SlogP: 2.35447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776447
• Sterimol/B1: 2.52523
• Sterimol/B2: 3.23975
• Sterimol/B3: 3.90578
• Sterimol/B4: 12.33
• Sterimol/L: 17.1477

Surface and Volume Properties

• Accessible surface: 759.826
• Positive charged surface: 544.086
• Negative charged surface: 215.741
• Volume: 486
• Hydrophobic surface: 672.321
• Hydrophilic surface: 87.505

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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