NIH-ZINC04039246

MMsINC code: MMs02528277

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₅
• SMILES: O=C1/C(=C(/O)\c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCCN(C)C)C1=O)c1cccnc1
• InChI: InChI=1/C24H30N4O5/c1-6-33-24(32)19-14(2)17(15(3)26-19)21(29)18-20(16-9-7-10-25-13-16)28(23(31)22(18)30)12-8-11-27(4)5/h7,9-10,13,20,26,29H,6,8,11-12H2,1-5H3/b21-18-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=83.6692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.527 g/mol
• logS: -2.48306
• SlogP: 2.67214
• Reactive groups: 1

Topological Properties

• Globularity: 0.151068
• Sterimol/B1: 2.21332
• Sterimol/B2: 4.06167
• Sterimol/B3: 5.23343
• Sterimol/B4: 9.54454
• Sterimol/L: 17.8006

Surface and Volume Properties

• Accessible surface: 721.517
• Positive charged surface: 521.429
• Negative charged surface: 200.089
• Volume: 438.25
• Hydrophobic surface: 516.197
• Hydrophilic surface: 205.32

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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