NIH-ZINC04040194

MMsINC code: MMs02528589

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₆
• SMILES: O1CCN(CC1)CCN1C(\C(=C(/O)\c2c(C)c([nH]c2C)C(OC)=O)\C(=O)C1=O)c1cccnc1
• InChI: InChI=1/C24H28N4O6/c1-14-17(15(2)26-19(14)24(32)33-3)21(29)18-20(16-5-4-6-25-13-16)28(23(31)22(18)30)8-7-27-9-11-34-12-10-27/h4-6,13,20,26,29H,7-12H2,1-3H3/b21-18-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=113.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.51 g/mol
• logS: -2.24556
• SlogP: 1.66254
• Reactive groups: 1

Topological Properties

• Globularity: 0.188034
• Sterimol/B1: 1.969
• Sterimol/B2: 6.01168
• Sterimol/B3: 6.22551
• Sterimol/B4: 8.02277
• Sterimol/L: 16.9287

Surface and Volume Properties

• Accessible surface: 689.688
• Positive charged surface: 504.393
• Negative charged surface: 185.295
• Volume: 431.625
• Hydrophobic surface: 494.349
• Hydrophilic surface: 195.339

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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