SIAL-ZINC05260778

MMsINC code: MMs03926987

• Type: Neutral
• Formula: C₂₅H₃₉N₉O₅
• SMILES: O=C(NC(CCC(=O)N)C(=O)NC(CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)N)C1NCCC1
• InChI: InChI=1/C25H39N9O5/c26-20(35)11-10-18(33-22(37)16-8-4-12-30-16)24(39)32-17(9-5-13-31-25(28)29)23(38)34-19(21(27)36)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,30H,4-5,8-14H2,(H2,26,35)(H2,27,36)(H,32,39)(H,33,37)(H,34,38)(H4,28,29,31)/t16-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=75.2115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.645 g/mol
• logS: -3.62183
• SlogP: -2.55046
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676979
• Sterimol/B1: 2.65848
• Sterimol/B2: 6.38032
• Sterimol/B3: 7.51739
• Sterimol/B4: 8.50012
• Sterimol/L: 19.5249

Surface and Volume Properties

• Accessible surface: 900.545
• Positive charged surface: 626.797
• Negative charged surface: 273.748
• Volume: 517.25
• Hydrophobic surface: 444.586
• Hydrophilic surface: 455.959

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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