NCID-ZINC05029059

MMsINC code: MMs02429898

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄
• SMILES: O(C(=O)N1C23C4(C5N(CC4)CCCC5(CC2C(O)=O)CC3)c2c1cccc2)C
• InChI: InChI=1/C22H26N2O4/c1-28-19(27)24-16-6-3-2-5-14(16)21-10-12-23-11-4-7-20(18(21)23)8-9-22(21,24)15(13-20)17(25)26/h2-3,5-6,15,18H,4,7-13H2,1H3,(H,25,26)/t15-,18+,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=245.736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.46 g/mol
• logS: -2.89787
• SlogP: 3.0024
• Reactive groups: 0

Topological Properties

• Globularity: 0.317453
• Sterimol/B1: 3.75451
• Sterimol/B2: 5.00345
• Sterimol/B3: 5.28953
• Sterimol/B4: 5.56913
• Sterimol/L: 13.9791

Surface and Volume Properties

• Accessible surface: 542.087
• Positive charged surface: 401.3
• Negative charged surface: 140.788
• Volume: 350.25
• Hydrophobic surface: 445.884
• Hydrophilic surface: 96.203

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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