NCID-ZINC05546265

MMsINC code: MMs02474013

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=127.475 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: 0.362537
• Sterimol/B1: 2.11304
• Sterimol/B2: 6.33884
• Sterimol/B3: 7.63615
• Sterimol/B4: 12.3123
• Sterimol/L: 16.9227

Surface and Volume Properties

• Accessible surface: 882.629
• Positive charged surface: 533.325
• Negative charged surface: 349.304
• Volume: 561.375
• Hydrophobic surface: 491.646
• Hydrophilic surface: 390.983

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