IFLAB-ZINC04376418

MMsINC code: MMs02050253

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₄
• SMILES: o1cccc1C(N1CCOCC1)CNC(=O)C(=O)NCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C22H26N4O4/c27-21(23-8-7-16-14-24-18-5-2-1-4-17(16)18)22(28)25-15-19(20-6-3-11-30-20)26-9-12-29-13-10-26/h1-6,11,14,19,24H,7-10,12-13,15H2,(H,23,27)(H,25,28)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=112.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.474 g/mol
• logS: -3.76379
• SlogP: 1.70477
• Reactive groups: 0

Topological Properties

• Globularity: 0.042247
• Sterimol/B1: 2.80562
• Sterimol/B2: 2.95526
• Sterimol/B3: 4.88192
• Sterimol/B4: 6.67476
• Sterimol/L: 20.7431

Surface and Volume Properties

• Accessible surface: 717.74
• Positive charged surface: 479.542
• Negative charged surface: 233.478
• Volume: 390
• Hydrophobic surface: 558.208
• Hydrophilic surface: 159.532

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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