NCID-ZINC04213471

MMsINC code: MMs02383097

• Type: Neutral
• Formula: C₃₄H₃₈N₄O₆
• SMILES: OC(C)C=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(O)=O)C(CCC(O)=O)=C4C)c(C)c3C(O)C)C=1C
• InChI: InChI=1/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=114.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.7 g/mol
• logS: -4.79993
• SlogP: 3.87001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497401
• Sterimol/B1: 3.03693
• Sterimol/B2: 3.4507
• Sterimol/B3: 4.65922
• Sterimol/B4: 12.0435
• Sterimol/L: 18.151

Surface and Volume Properties

• Accessible surface: 879.279
• Positive charged surface: 504.945
• Negative charged surface: 374.334
• Volume: 572.375
• Hydrophobic surface: 548.102
• Hydrophilic surface: 331.177

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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