NCID-ZINC04691868

MMsINC code: MMs02393497

• Type: Neutral
• Formula: C₃₆H₃₈N₄O₆
• 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)C)=C4C)c(C(=O)C)c3C)C=1C)C
• InChI: InChI=1/C36H38N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,38-39H,9-12H2,1-8H3/b25-13-,26-14-,27-13-,28-15-,29-16-,30-16-,31-14-,32-15-

Potential Energy
Epot(MMFF94)=144.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.722 g/mol
• logS: -6.05267
• SlogP: 4.30881
• Reactive groups: 1

Topological Properties

• Globularity: 0.0508497
• Sterimol/B1: 2.62073
• Sterimol/B2: 4.08637
• Sterimol/B3: 5.11393
• Sterimol/B4: 11.9633
• Sterimol/L: 18.9248

Surface and Volume Properties

• Accessible surface: 950.428
• Positive charged surface: 596.245
• Negative charged surface: 354.183
• Volume: 600.375
• Hydrophobic surface: 775.616
• Hydrophilic surface: 174.812

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