NIH-ZINC04039903

MMsINC code: MMs02528532

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₆
• SMILES: O1CCN(CC1)CCCN1C(\C(=C(/O)\c2c(C)c([nH]c2C)C(OCC)=O)\C(=O)C1=O)c1cccnc1
• InChI: InChI=1/C26H32N4O6/c1-4-36-26(34)21-16(2)19(17(3)28-21)23(31)20-22(18-7-5-8-27-15-18)30(25(33)24(20)32)10-6-9-29-11-13-35-14-12-29/h5,7-8,15,22,28,31H,4,6,9-14H2,1-3H3/b23-20-/t22-/m1/s1

Potential Energy
Epot(MMFF94)=104.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.564 g/mol
• logS: -2.77454
• SlogP: 2.44274
• Reactive groups: 1

Topological Properties

• Globularity: 0.131295
• Sterimol/B1: 2.10855
• Sterimol/B2: 3.87103
• Sterimol/B3: 5.45684
• Sterimol/B4: 10.2992
• Sterimol/L: 18.7679

Surface and Volume Properties

• Accessible surface: 759.592
• Positive charged surface: 550.221
• Negative charged surface: 209.372
• Volume: 468.125
• Hydrophobic surface: 545.406
• Hydrophilic surface: 214.186

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