NCID-ZINC04887168

MMsINC code: MMs02412537

• Type: Neutral
• Formula: C₃₇H₄₂N₄O₆
• SMILES: O(C(=O)c1c=2[nH]c(=CC3=NC(=Cc4[nH]c(C=C5N=C(C(CCC(OC)=O)C5C)C=2CC(OC)=O)c(C)c4C=C)C(C)=C3CC)c1C)C
• InChI: InChI=1/C37H42N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24,38,41H,1,11-14H2,2-9H3/b26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-25-,36-25-/t20-,24+/m0/s1

Potential Energy
Epot(MMFF94)=230.249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 638.765 g/mol
• logS: -6.69146
• SlogP: 5.12034
• Reactive groups: 1

Topological Properties

• Globularity: 0.0539742
• Sterimol/B1: 2.99235
• Sterimol/B2: 3.61542
• Sterimol/B3: 4.96244
• Sterimol/B4: 11.7793
• Sterimol/L: 19.8618

Surface and Volume Properties

• Accessible surface: 908.966
• Positive charged surface: 619.714
• Negative charged surface: 289.252
• Volume: 618.75
• Hydrophobic surface: 759.585
• Hydrophilic surface: 149.381

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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