NCID-ZINC05459797

MMsINC code: MMs02463631

• Type: Neutral
• Formula: C₂₁H₄₀N₈O₆
• SMILES: OC(C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(O)=O)C
• InChI: InChI=1/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13-,14+,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=73.2195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.601 g/mol
• logS: -1.38726
• SlogP: -2.86803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737898
• Sterimol/B1: 4.12955
• Sterimol/B2: 5.60737
• Sterimol/B3: 6.21228
• Sterimol/B4: 7.27362
• Sterimol/L: 21.4877

Surface and Volume Properties

• Accessible surface: 849.684
• Positive charged surface: 649.414
• Negative charged surface: 200.269
• Volume: 471.125
• Hydrophobic surface: 391.054
• Hydrophilic surface: 458.63

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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