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PUBCHEM-ZINC01654377

 MMsINC code: MMs02817933
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O=C1N(CCC1c1cc([nH]c1/C(/O)=C/C(=O)C)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O5/c1-3-28-21(27)17-12-16(19(22-17)18(25)11-13(2)24)15-9-10-23(20(15)26)14-7-5-4-6-8-14/h4-8,11-12,15,22,25H,3,9-10H2,1-2H3/b18-11+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.48569  SlogP: 3.1998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157305  Sterimol/B1: 2.49397  Sterimol/B2: 4.77025  Sterimol/B3: 5.02084
  Sterimol/B4: 8.91853  Sterimol/L: 17.2768 
 
 Surface and Volume Properties
  Accessible surface: 668.673  Positive charged surface: 429.086  Negative charged surface: 239.587  Volume: 359.875
  Hydrophobic surface: 508.942  Hydrophilic surface: 159.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02817930
PUBCHEM-ZINC01654377