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PUBCHEM-ZINC01654377

 MMsINC code: MMs02817932
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=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/h4-8,11-12,15,22,24H,3,9-10H2,1-2H3/b13-11-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.48569  SlogP: 3.3564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0895454  Sterimol/B1: 2.49754  Sterimol/B2: 4.44048  Sterimol/B3: 4.55096
  Sterimol/B4: 11.2869  Sterimol/L: 16.8663 
 
 Surface and Volume Properties
  Accessible surface: 678.583  Positive charged surface: 418.185  Negative charged surface: 260.398  Volume: 364.75
  Hydrophobic surface: 498.042  Hydrophilic surface: 180.541
 
 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