NCID-ZINC05822450

MMsINC code: MMs02502388

• Type: Neutral
• Formula: C₃₀H₂₇N₅O₆
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(N)Cc3ccc(O)cc3)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C30H27N5O6/c1-2-30(40)22-12-25-26-20(14-35(25)28(38)21(22)15-41-29(30)39)19(18-5-3-4-6-24(18)33-26)13-32-34-27(37)23(31)11-16-7-9-17(36)10-8-16/h3-10,12-13,23,36,40H,2,11,14-15,31H2,1H3,(H,34,37)/b32-13-/t23-,30+/m1/s1

Potential Energy
Epot(MMFF94)=189.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.575 g/mol
• logS: -5.96169
• SlogP: 1.91807
• Reactive groups: 0

Topological Properties

• Globularity: 0.284572
• Sterimol/B1: 3.32493
• Sterimol/B2: 6.09902
• Sterimol/B3: 7.06419
• Sterimol/B4: 9.83311
• Sterimol/L: 15.2984

Surface and Volume Properties

• Accessible surface: 827.165
• Positive charged surface: 484.483
• Negative charged surface: 338.551
• Volume: 498.375
• Hydrophobic surface: 505.418
• Hydrophilic surface: 321.747

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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