SIAL-ZINC05273781

MMsINC code: MMs03927217

• Type: Neutral
• Formula: C₂₂H₄₀N₈O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N)CCCCN
• InChI: InChI=1/C22H40N8O5/c23-10-2-1-7-15(20(33)30-13-5-9-17(30)21(34)35)28-18(31)16-8-4-12-29(16)19(32)14(24)6-3-11-27-22(25)26/h14-17H,1-13,23-24H2,(H,28,31)(H,34,35)(H4,25,26,27)/t14-,15+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=62.0256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.613 g/mol
• logS: -1.70898
• SlogP: -1.74263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847115
• Sterimol/B1: 2.27015
• Sterimol/B2: 7.11783
• Sterimol/B3: 7.59496
• Sterimol/B4: 8.24155
• Sterimol/L: 20.8361

Surface and Volume Properties

• Accessible surface: 845.33
• Positive charged surface: 656.045
• Negative charged surface: 189.285
• Volume: 478.75
• Hydrophobic surface: 453.23
• Hydrophilic surface: 392.1

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0