NIH-ZINC04040190

MMsINC code: MMs02528581

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=114.925 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: 0.156579
• Sterimol/B1: 4.09063
• Sterimol/B2: 5.16881
• Sterimol/B3: 6.59287
• Sterimol/B4: 6.81742
• Sterimol/L: 17.911

Surface and Volume Properties

• Accessible surface: 700.099
• Positive charged surface: 510.414
• Negative charged surface: 189.685
• Volume: 433.875
• Hydrophobic surface: 507.738
• Hydrophilic surface: 192.361

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