NCID-ZINC05706436

MMsINC code: MMs02487112

• Type: Neutral
• Formula: C₂₂H₄₀N₁₀O₅
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N)CCCNC(N)=N
• InChI: InChI=1/C22H40N10O5/c23-13(5-1-9-28-21(24)25)18(34)32-12-4-8-16(32)19(35)31-11-3-7-15(31)17(33)30-14(20(36)37)6-2-10-29-22(26)27/h13-16H,1-12,23H2,(H,30,33)(H,36,37)(H4,24,25,28)(H4,26,27,29)/t13-,14+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=40.2686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.627 g/mol
• logS: -2.13639
• SlogP: -2.60836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0288005
• Sterimol/B1: 2.76468
• Sterimol/B2: 4.0013
• Sterimol/B3: 4.39315
• Sterimol/B4: 7.91535
• Sterimol/L: 25.7509

Surface and Volume Properties

• Accessible surface: 874.923
• Positive charged surface: 679.177
• Negative charged surface: 195.747
• Volume: 490.625
• Hydrophobic surface: 409.687
• Hydrophilic surface: 465.236

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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: 3
• Oprea's lead like rule: 0