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CHEMBLOCK-ZINC03627280

 MMsINC code: MMs00539089
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C(=O)c1[nH]c(C)c(CN(C(=O)CCC(O)=O)CCc2ccccc2)c1C)CC
InChI:   InChI=1/C22H28N2O5/c1-4-29-22(28)21-15(2)18(16(3)23-21)14-24(19(25)10-11-20(26)27)13-12-17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -2.79301  SlogP: 3.51071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755755  Sterimol/B1: 2.13668  Sterimol/B2: 2.91475  Sterimol/B3: 4.6559
  Sterimol/B4: 11.9411  Sterimol/L: 17.9348 
 
 Surface and Volume Properties
  Accessible surface: 695.579  Positive charged surface: 446.039  Negative charged surface: 249.539  Volume: 395.625
  Hydrophobic surface: 482.616  Hydrophilic surface: 212.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00539090
CHEMBLOCK-ZINC03627280