NCID-ZINC05460847

MMsINC code: MMs02463814

• Type: Neutral
• Formula: C₂₈H₃₄N₆O₆
• SMILES: O(Cc1ccccc1)C(=O)N(C(Cc1nc[nH]c1)C(=O)NC(CC(C)C)C(=O)NN)C(OCc1ccccc1)=O
• InChI: InChI=1/C28H34N6O6/c1-19(2)13-23(25(35)33-29)32-26(36)24(14-22-15-30-18-31-22)34(27(37)39-16-20-9-5-3-6-10-20)28(38)40-17-21-11-7-4-8-12-21/h3-12,15,18-19,23-24H,13-14,16-17,29H2,1-2H3,(H,30,31)(H,32,36)(H,33,35)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=108.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.616 g/mol
• logS: -6.31086
• SlogP: 3.34997
• Reactive groups: 0

Topological Properties

• Globularity: 0.274292
• Sterimol/B1: 2.7397
• Sterimol/B2: 4.4075
• Sterimol/B3: 7.01252
• Sterimol/B4: 12.8133
• Sterimol/L: 17.9246

Surface and Volume Properties

• Accessible surface: 903.303
• Positive charged surface: 586.482
• Negative charged surface: 316.821
• Volume: 523.25
• Hydrophobic surface: 625.693
• Hydrophilic surface: 277.61

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0