IBS-ZINC02408627

MMsINC code: MMs01854433

• Type: Neutral
• Formula: C₂₆H₂₉N₅O₆
• SMILES: O(CC(O)Cn1c2c(nc1NC(Cc1ccccc1)C(O)=O)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
• InChI: InChI=1/C26H29N5O6/c1-16-8-7-11-19(12-16)37-15-18(32)14-31-21-22(29(2)26(36)30(3)23(21)33)28-25(31)27-20(24(34)35)13-17-9-5-4-6-10-17/h4-12,18,20,32H,13-15H2,1-3H3,(H,27,28)(H,34,35)/t18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=67.9949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.547 g/mol
• logS: -5.02784
• SlogP: 2.64739
• Reactive groups: 0

Topological Properties

• Globularity: 0.158004
• Sterimol/B1: 4.75622
• Sterimol/B2: 5.49439
• Sterimol/B3: 6.76039
• Sterimol/B4: 8.41492
• Sterimol/L: 18.463

Surface and Volume Properties

• Accessible surface: 819.376
• Positive charged surface: 543.269
• Negative charged surface: 276.107
• Volume: 473
• Hydrophobic surface: 629.965
• Hydrophilic surface: 189.411

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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