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PUBCHEM-ZINC06310482

 MMsINC code: MMs03669709
Type: Tautomer
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C20H26N2O4/c1-2-3-12-21-13(19-15(23)6-4-7-16(19)24)10-11-14-20-17(25)8-5-9-18(20)26-22-14/h19H,2-12H2,1H3/b21-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.83044  SlogP: 3.30554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687324  Sterimol/B1: 2.23862  Sterimol/B2: 2.99689  Sterimol/B3: 4.89143
  Sterimol/B4: 8.95785  Sterimol/L: 16.0223 
 
 Surface and Volume Properties
  Accessible surface: 615.385  Positive charged surface: 415.308  Negative charged surface: 200.077  Volume: 346.5
  Hydrophobic surface: 485.719  Hydrophilic surface: 129.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03669708
PUBCHEM-ZINC06310482