NCID-ZINC05706598

MMsINC code: MMs02487309

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C23H24N4O6/c28-20(12-26-23(32)33-14-15-6-2-1-3-7-15)25-13-21(29)27-19(22(30)31)10-16-11-24-18-9-5-4-8-17(16)18/h1-9,11,19,24H,10,12-14H2,(H,25,28)(H,26,32)(H,27,29)(H,30,31)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=72.1984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.467 g/mol
• logS: -4.06808
• SlogP: 1.58877
• Reactive groups: 0

Topological Properties

• Globularity: 0.0380922
• Sterimol/B1: 2.97654
• Sterimol/B2: 4.73179
• Sterimol/B3: 5.22906
• Sterimol/B4: 7.36321
• Sterimol/L: 21.314

Surface and Volume Properties

• Accessible surface: 773.586
• Positive charged surface: 467.178
• Negative charged surface: 303.815
• Volume: 417.625
• Hydrophobic surface: 482.504
• Hydrophilic surface: 291.082

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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: 0