NCID-ZINC05706765

MMsINC code: MMs02487508

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C25H29N3O5/c1-3-16(2)22(28-25(32)33-15-17-9-5-4-6-10-17)23(29)27-21(24(30)31)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,16,21-22,26H,3,13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t16-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=84.0361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.523 g/mol
• logS: -5.14148
• SlogP: 3.88727
• Reactive groups: 0

Topological Properties

• Globularity: 0.188595
• Sterimol/B1: 2.29916
• Sterimol/B2: 4.56811
• Sterimol/B3: 7.97333
• Sterimol/B4: 7.99067
• Sterimol/L: 17.3044

Surface and Volume Properties

• Accessible surface: 737.646
• Positive charged surface: 450.461
• Negative charged surface: 284.567
• Volume: 433.75
• Hydrophobic surface: 516.766
• Hydrophilic surface: 220.88

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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