NCID-ZINC05706980

MMsINC code: MMs02487802

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C25H29N3O5/c1-16(2)12-21(28-25(32)33-15-17-8-4-3-5-9-17)23(29)27-22(24(30)31)13-18-14-26-20-11-7-6-10-19(18)20/h3-11,14,16,21-22,26H,12-13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=78.6061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.523 g/mol
• logS: -5.45493
• SlogP: 3.88727
• Reactive groups: 0

Topological Properties

• Globularity: 0.178851
• Sterimol/B1: 2.83518
• Sterimol/B2: 4.36493
• Sterimol/B3: 7.72316
• Sterimol/B4: 8.39628
• Sterimol/L: 17.5025

Surface and Volume Properties

• Accessible surface: 743.662
• Positive charged surface: 454.52
• Negative charged surface: 285.964
• Volume: 435.375
• Hydrophobic surface: 512.125
• Hydrophilic surface: 231.537

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1