SIAL-ZINC04552287

MMsINC code: MMs03922502

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(=O)N
• InChI: InChI=1/C23H25N5O5/c24-21(30)19(10-15-6-8-18(29)9-7-15)27-22(31)20(11-17-12-25-14-26-17)28-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,29H,10-11,13H2,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=89.1865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.483 g/mol
• logS: -4.11289
• SlogP: 1.43194
• Reactive groups: 0

Topological Properties

• Globularity: 0.101992
• Sterimol/B1: 2.96814
• Sterimol/B2: 5.37466
• Sterimol/B3: 6.80085
• Sterimol/B4: 6.95637
• Sterimol/L: 18.0401

Surface and Volume Properties

• Accessible surface: 742.77
• Positive charged surface: 470.353
• Negative charged surface: 272.417
• Volume: 418.125
• Hydrophobic surface: 467.107
• Hydrophilic surface: 275.663

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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