PUBCHEM-ZINC06415586

MMsINC code: MMs03716624

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄
• SMILES: O=C1N(C2CCCCC2)C(=O)C2C1C(NC2\C=C\c1ccccc1)(C(O)=O)C
• InChI: InChI=1/C22H26N2O4/c1-22(21(27)28)18-17(16(23-22)13-12-14-8-4-2-5-9-14)19(25)24(20(18)26)15-10-6-3-7-11-15/h2,4-5,8-9,12-13,15-18,23H,3,6-7,10-11H2,1H3,(H,27,28)/b13-12+/t16-,17+,18+,22+/m0/s1

Potential Energy
Epot(MMFF94)=88.1617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.46 g/mol
• logS: -3.68992
• SlogP: 2.4488
• Reactive groups: 0

Topological Properties

• Globularity: 0.174193
• Sterimol/B1: 2.22819
• Sterimol/B2: 4.18821
• Sterimol/B3: 5.62856
• Sterimol/B4: 9.49239
• Sterimol/L: 13.7906

Surface and Volume Properties

• Accessible surface: 629.872
• Positive charged surface: 400.774
• Negative charged surface: 229.098
• Volume: 364.375
• Hydrophobic surface: 470.233
• Hydrophilic surface: 159.639

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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