NCID-ZINC05546267

MMsINC code: MMs02474015

• Type: Neutral
• Formula: C₃₃H₃₈N₄O₆
• SMILES: O=C1N\C(=C/c2[nH]c(CC3=N\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/h7,13-14,19,34H,8-12,15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7+,25-14+,26-13+/t19-/m0/s1

Potential Energy
Epot(MMFF94)=128.125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.689 g/mol
• logS: -5.48406
• SlogP: 5.16336
• Reactive groups: 0

Topological Properties

• Globularity: 0.380871
• Sterimol/B1: 2.13824
• Sterimol/B2: 5.92595
• Sterimol/B3: 7.91685
• Sterimol/B4: 12.5227
• Sterimol/L: 16.965

Surface and Volume Properties

• Accessible surface: 885.737
• Positive charged surface: 538.311
• Negative charged surface: 347.426
• Volume: 564.875
• Hydrophobic surface: 498.876
• Hydrophilic surface: 386.861

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