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PUBCHEM-ZINC04039676

 MMsINC code: MMs03088030
Type: Tautomer
Formula: C22H22N2O5
SMILES:   O(CC=C)c1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C22H22N2O5/c1-3-12-29-17-8-6-15(7-9-17)20(25)18-19(16-5-4-10-23-14-16)24(11-13-28-2)22(27)21(18)26/h3-10,14,19,25H,1,11-13H2,2H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -3.29371  SlogP: 2.81  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719227  Sterimol/B1: 2.23266  Sterimol/B2: 2.59206  Sterimol/B3: 5.71002
  Sterimol/B4: 7.99706  Sterimol/L: 18.9902 
 
 Surface and Volume Properties
  Accessible surface: 654.437  Positive charged surface: 456.032  Negative charged surface: 198.405  Volume: 375
  Hydrophobic surface: 486.024  Hydrophilic surface: 168.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03088027
PUBCHEM-ZINC04039676