NCID-ZINC05706982

MMsINC code: MMs02487806

• 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)=78.2737 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: 0.121102
• Sterimol/B1: 2.01453
• Sterimol/B2: 3.3614
• Sterimol/B3: 8.04105
• Sterimol/B4: 8.63746
• Sterimol/L: 19.5496

Surface and Volume Properties

• Accessible surface: 749.747
• Positive charged surface: 439.206
• Negative charged surface: 306.291
• Volume: 436.75
• Hydrophobic surface: 523.028
• Hydrophilic surface: 226.719

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