NCID-ZINC05608717

MMsINC code: MMs02480377

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NN
• InChI: InChI=1/C26H28N4O4/c27-30-25(32)23(17-20-12-6-2-7-13-20)28-24(31)22(16-19-10-4-1-5-11-19)29-26(33)34-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18,27H2,(H,28,31)(H,29,33)(H,30,32)/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=130.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.534 g/mol
• logS: -5.69763
• SlogP: 2.50784
• Reactive groups: 0

Topological Properties

• Globularity: 0.115357
• Sterimol/B1: 2.91829
• Sterimol/B2: 3.25659
• Sterimol/B3: 7.43594
• Sterimol/B4: 9.42647
• Sterimol/L: 17.7279

Surface and Volume Properties

• Accessible surface: 766.964
• Positive charged surface: 449.63
• Negative charged surface: 317.334
• Volume: 448.25
• Hydrophobic surface: 573.435
• Hydrophilic surface: 193.529

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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