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CHEMBRIDGE-ZINC04433162

 MMsINC code: MMs00769470
Type: Neutral
Formula: C23H22N2O4
SMILES:   OC(C#Cc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)(C)C
InChI:   InChI=1/C23H22N2O4/c1-23(2,29)12-11-15-7-3-4-9-18(15)21(26)25-20(22(27)28)13-16-14-24-19-10-6-5-8-17(16)19/h3-10,14,20,24,29H,13H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.9998  SlogP: 2.71598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219189  Sterimol/B1: 3.65202  Sterimol/B2: 3.99088  Sterimol/B3: 6.06628
  Sterimol/B4: 8.53718  Sterimol/L: 14.9117 
 
 Surface and Volume Properties
  Accessible surface: 654.584  Positive charged surface: 391.857  Negative charged surface: 259.863  Volume: 376.875
  Hydrophobic surface: 433.859  Hydrophilic surface: 220.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00769471
CHEMBRIDGE-ZINC04433162