ANALYTICONDISCOVERY-ZINC03841165

MMsINC code: MMs00027981

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₄
• SMILES: O=C1N2C(CC(NC(=O)C(O)C)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C20H24N4O4/c1-11(25)18(26)22-13-6-7-24-17(9-13)19(27)23-16(20(24)28)8-12-10-21-15-5-3-2-4-14(12)15/h2-5,10-11,13,16-17,21,25H,6-9H2,1H3,(H,22,26)(H,23,27)/t11-,13-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=120.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.436 g/mol
• logS: -2.94742
• SlogP: 0.06537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0294258
• Sterimol/B1: 2.81721
• Sterimol/B2: 3.18721
• Sterimol/B3: 3.51777
• Sterimol/B4: 6.65339
• Sterimol/L: 20.2839

Surface and Volume Properties

• Accessible surface: 634.907
• Positive charged surface: 399.047
• Negative charged surface: 232.014
• Volume: 356.875
• Hydrophobic surface: 391.752
• Hydrophilic surface: 243.155

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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