SIAL-ZINC04552303

MMsINC code: MMs03922521

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(OC)=O
• InChI: InChI=1/C24H26N4O6/c1-33-23(31)21(11-16-7-9-19(29)10-8-16)27-22(30)20(12-18-13-25-15-26-18)28-24(32)34-14-17-5-3-2-4-6-17/h2-10,13,15,20-21,29H,11-12,14H2,1H3,(H,25,26)(H,27,30)(H,28,32)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=92.1723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.494 g/mol
• logS: -4.2425
• SlogP: 2.11964
• Reactive groups: 0

Topological Properties

• Globularity: 0.103623
• Sterimol/B1: 2.09129
• Sterimol/B2: 4.77323
• Sterimol/B3: 5.45241
• Sterimol/B4: 11.1615
• Sterimol/L: 17.8741

Surface and Volume Properties

• Accessible surface: 779.973
• Positive charged surface: 521.05
• Negative charged surface: 258.923
• Volume: 433.75
• Hydrophobic surface: 565.037
• Hydrophilic surface: 214.936

Pharmacophoric Properties

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