NCID-ZINC05723183

MMsINC code: MMs02489888

• Type: Neutral
• Formula: C₂₇H₃₂N₈O₆
• SMILES: O=C(Nc1ccccc1C)C(\C(=N/NC(=O)C(=O)N)\C)C\C(=C(\NNC(=O)C(=O)N)/C)\C(=O)Nc1ccccc1C
• InChI: InChI=1/C27H32N8O6/c1-14-9-5-7-11-20(14)30-24(38)18(16(3)32-34-26(40)22(28)36)13-19(17(4)33-35-27(41)23(29)37)25(39)31-21-12-8-6-10-15(21)2/h5-12,18,33H,13H2,1-4H3,(H2,28,36)(H2,29,37)(H,30,38)(H,31,39)(H,34,40)(H,35,41)/b19-17+,32-16+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=208.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.603 g/mol
• logS: -5.27601
• SlogP: 0.24444
• Reactive groups: 0

Topological Properties

• Globularity: 0.194532
• Sterimol/B1: 2.23801
• Sterimol/B2: 8.28825
• Sterimol/B3: 8.43968
• Sterimol/B4: 9.15091
• Sterimol/L: 18.4214

Surface and Volume Properties

• Accessible surface: 842.417
• Positive charged surface: 504.392
• Negative charged surface: 338.025
• Volume: 512
• Hydrophobic surface: 497.344
• Hydrophilic surface: 345.073

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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