NCID-ZINC04429395

MMsINC code: MMs02387446

• Type: Neutral
• Formula: C₃₄H₃₄N₄O₆
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OC)=O)c5C)C(C=O)=C4C)c(C=O)c3C)C=1C)C
• InChI: InChI=1/C34H34N4O6/c1-17-21(7-9-33(41)43-5)29-14-30-22(8-10-34(42)44-6)18(2)27(36-30)12-31-24(16-40)20(4)28(38-31)13-32-23(15-39)19(3)26(37-32)11-25(17)35-29/h11-16,36-37H,7-10H2,1-6H3/b25-11-,26-11-,27-12-,28-13-,29-14-,30-14-,31-12-,32-13-

Potential Energy
Epot(MMFF94)=125.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.668 g/mol
• logS: -5.44035
• SlogP: 3.52861
• Reactive groups: 1

Topological Properties

• Globularity: 0.0538638
• Sterimol/B1: 2.4883
• Sterimol/B2: 3.87203
• Sterimol/B3: 5.29082
• Sterimol/B4: 11.8021
• Sterimol/L: 18.4928

Surface and Volume Properties

• Accessible surface: 897.174
• Positive charged surface: 582.627
• Negative charged surface: 314.548
• Volume: 566.625
• Hydrophobic surface: 683.555
• Hydrophilic surface: 213.619

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0