NIH-ZINC06498806

MMsINC code: MMs02537868

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₆
• SMILES: O(C)c1ccccc1C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C26H33N3O6/c1-7-28(8-2)13-14-29-22(17-11-9-10-12-18(17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-12,22,27,30H,7-8,13-14H2,1-6H3/b23-20+/t22-/m1/s1

Potential Energy
Epot(MMFF94)=103.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.565 g/mol
• logS: -3.91702
• SlogP: 3.28574
• Reactive groups: 1

Topological Properties

• Globularity: 0.0946212
• Sterimol/B1: 2.38098
• Sterimol/B2: 4.3114
• Sterimol/B3: 5.22757
• Sterimol/B4: 10.2855
• Sterimol/L: 20.1598

Surface and Volume Properties

• Accessible surface: 778.703
• Positive charged surface: 556.859
• Negative charged surface: 221.845
• Volume: 468.375
• Hydrophobic surface: 590.153
• Hydrophilic surface: 188.55

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