NCID-ZINC05596621

MMsINC code: MMs02478606

• Type: Neutral
• Formula: C₃₁H₃₆N₄O₆
• SMILES: O(C(=O)C)C1C2(C3N(CCC34C(N(c3cc(OC)c(N=Nc5ccccc5)cc34)C)C1(O)C(OC)=O)CC=C2)CC
• InChI: InChI=1/C31H36N4O6/c1-6-29-13-10-15-35-16-14-30(25(29)35)21-17-22(33-32-20-11-8-7-9-12-20)24(39-4)18-23(21)34(3)26(30)31(38,28(37)40-5)27(29)41-19(2)36/h7-13,17-18,25-27,38H,6,14-16H2,1-5H3/b33-32+/t25-,26+,27+,29+,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=385.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.651 g/mol
• logS: -5.33509
• SlogP: 4.0567
• Reactive groups: 0

Topological Properties

• Globularity: 0.222299
• Sterimol/B1: 2.76918
• Sterimol/B2: 5.14783
• Sterimol/B3: 6.82126
• Sterimol/B4: 9.98666
• Sterimol/L: 17.5511

Surface and Volume Properties

• Accessible surface: 817.25
• Positive charged surface: 590.199
• Negative charged surface: 227.051
• Volume: 523.125
• Hydrophobic surface: 717.739
• Hydrophilic surface: 99.511

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0