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PUBCHEM-ZINC06457746

 MMsINC code: MMs03743993
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)\C=C/c2c3c([nH]c2)cccc3)CO)cc1
InChI:   InChI=1/C21H21N3O4/c1-28-16-9-7-15(8-10-16)23-21(27)19(13-25)24-20(26)11-6-14-12-22-18-5-3-2-4-17(14)18/h2-12,19,22,25H,13H2,1H3,(H,23,27)(H,24,26)/b11-6-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.171  SlogP: 2.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535662  Sterimol/B1: 3.68413  Sterimol/B2: 3.71406  Sterimol/B3: 4.78321
  Sterimol/B4: 5.24674  Sterimol/L: 21.7143 
 
 Surface and Volume Properties
  Accessible surface: 667.791  Positive charged surface: 429.174  Negative charged surface: 233.983  Volume: 358.125
  Hydrophobic surface: 515.042  Hydrophilic surface: 152.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.