NCID-ZINC04537477

MMsINC code: MMs02390629

• Type: Neutral
• Formula: C₃₄H₃₈N₄O₄
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OCC)=O)c5C)C(=C4)C)c(c3)C)C=1C)CC
• InChI: InChI=1/C34H38N4O4/c1-7-41-33(39)11-9-25-21(5)29-16-24-13-19(3)27(35-24)15-23-14-20(4)28(36-23)17-30-22(6)26(10-12-34(40)42-8-2)32(38-30)18-31(25)37-29/h13-18,35,38H,7-12H2,1-6H3/b23-15-,24-16-,27-15-,28-17-,29-16-,30-17-,31-18-,32-18-

Potential Energy
Epot(MMFF94)=97.6747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.702 g/mol
• logS: -6.04652
• SlogP: 4.92721
• Reactive groups: 1

Topological Properties

• Globularity: 0.090188
• Sterimol/B1: 2.18229
• Sterimol/B2: 2.45808
• Sterimol/B3: 8.04134
• Sterimol/B4: 11.1521
• Sterimol/L: 19.2693

Surface and Volume Properties

• Accessible surface: 947.394
• Positive charged surface: 598.648
• Negative charged surface: 348.746
• Volume: 566.625
• Hydrophobic surface: 794.822
• Hydrophilic surface: 152.572

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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