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PUBCHEM-ZINC06308269

 MMsINC code: MMs03669116
Type: Tautomer
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCO)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O5/c1-20(2)10-15(25)18(16(26)11-20)12(21-8-9-23)6-7-13-19-14(24)4-3-5-17(19)27-22-13/h18,23H,3-11H2,1-2H3/b21-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.61414  SlogP: 2.13384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122476  Sterimol/B1: 3.01383  Sterimol/B2: 3.57515  Sterimol/B3: 5.1322
  Sterimol/B4: 8.86415  Sterimol/L: 14.8831 
 
 Surface and Volume Properties
  Accessible surface: 618.634  Positive charged surface: 408.041  Negative charged surface: 210.594  Volume: 353.5
  Hydrophobic surface: 419.817  Hydrophilic surface: 198.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03669115
PUBCHEM-ZINC06308269