ANALYTICONDISCOVERY-ZINC04277960

MMsINC code: MMs00035478

• Type: Neutral
• Formula: C₂₅H₂₆FN₅O₄
• SMILES: Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H26FN5O4/c1-15(32)31-10-9-30(25(35)16-5-4-6-18(26)11-16)14-22(31)24(34)29-21(23(27)33)12-17-13-28-20-8-3-2-7-19(17)20/h2-8,11,13,21-22,28H,9-10,12,14H2,1H3,(H2,27,33)(H,29,34)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=171.744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.512 g/mol
• logS: -4.51318
• SlogP: 1.19267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911586
• Sterimol/B1: 2.17642
• Sterimol/B2: 2.21423
• Sterimol/B3: 5.8948
• Sterimol/B4: 9.34308
• Sterimol/L: 18.9898

Surface and Volume Properties

• Accessible surface: 728.635
• Positive charged surface: 441.266
• Negative charged surface: 285.306
• Volume: 434
• Hydrophobic surface: 535.012
• Hydrophilic surface: 193.623

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0