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CHEMBRIDGE-ZINC02827363

 MMsINC code: MMs00721391
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1)C(C)C
InChI:   InChI=1/C22H24N2O4/c1-14(2)19(22(27)28)24-21(26)18(13-16-7-5-4-6-8-16)23-20(25)17-11-9-15(3)10-12-17/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b18-13+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.24336  SlogP: 2.99132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626816  Sterimol/B1: 3.86332  Sterimol/B2: 3.98627  Sterimol/B3: 5.79459
  Sterimol/B4: 5.87344  Sterimol/L: 17.0591 
 
 Surface and Volume Properties
  Accessible surface: 646.074  Positive charged surface: 386.695  Negative charged surface: 259.379  Volume: 372.125
  Hydrophobic surface: 499.871  Hydrophilic surface: 146.203
 
 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


MMs00721392
CHEMBRIDGE-ZINC02827363