NCID-ZINC05722594

MMsINC code: MMs02489448

• Type: Neutral
• Formula: C₃₃H₃₈N₄O₆
• SMILES: O=C1N=C(CC2=N\C(=C/c3[nH]c(\C=C/4\NC(=O)C(C)\C\4=C\C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)C(C)=C1CC
• InChI: InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,14-15,19,35H,8-13H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7+,27-14+,28-15+/t19-/m0/s1

Potential Energy
Epot(MMFF94)=130.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.689 g/mol
• logS: -5.30451
• SlogP: 5.46799
• Reactive groups: 0

Topological Properties

• Globularity: 0.258109
• Sterimol/B1: 4.81996
• Sterimol/B2: 6.21407
• Sterimol/B3: 7.27099
• Sterimol/B4: 9.26979
• Sterimol/L: 17.6519

Surface and Volume Properties

• Accessible surface: 912.126
• Positive charged surface: 579.764
• Negative charged surface: 332.362
• Volume: 565.25
• Hydrophobic surface: 532.443
• Hydrophilic surface: 379.683

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0