SIAL-ZINC04536689

MMsINC code: MMs03919424

• Type: Neutral
• Formula: C₂₈H₃₃N₇O₅
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C28H33N7O5/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=66.0692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.616 g/mol
• logS: -6.55136
• SlogP: 1.83537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0159879
• Sterimol/B1: 2.69191
• Sterimol/B2: 4.7205
• Sterimol/B3: 5.11344
• Sterimol/B4: 12.0824
• Sterimol/L: 26.7642

Surface and Volume Properties

• Accessible surface: 956.96
• Positive charged surface: 617.64
• Negative charged surface: 329.44
• Volume: 518.375
• Hydrophobic surface: 617.589
• Hydrophilic surface: 339.371

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0