NCID-ZINC04782970

MMsINC code: MMs02405433

• Type: Neutral
• Formula: C₃₆H₄₀N₆O₆
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OC)=O)c5C)C(/C(=N/O)/C)=C4C)c(/C(=N/O)/C)c3C)C=1C)C
• InChI: InChI=1/C36H40N6O6/c1-17-23(9-11-33(43)47-7)29-16-30-24(10-12-34(44)48-8)18(2)26(38-30)14-31-36(22(6)42-46)20(4)28(40-31)15-32-35(21(5)41-45)19(3)27(39-32)13-25(17)37-29/h13-16,38-39,45-46H,9-12H2,1-8H3/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-,41-21-,42-22-

Potential Energy
Epot(MMFF94)=171.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 652.752 g/mol
• logS: -5.68311
• SlogP: 4.56551
• Reactive groups: 1

Topological Properties

• Globularity: 0.073405
• Sterimol/B1: 2.97064
• Sterimol/B2: 4.52349
• Sterimol/B3: 5.26765
• Sterimol/B4: 11.9009
• Sterimol/L: 19.0299

Surface and Volume Properties

• Accessible surface: 1004.25
• Positive charged surface: 655.23
• Negative charged surface: 349.015
• Volume: 628.875
• Hydrophobic surface: 761.636
• Hydrophilic surface: 242.614

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0