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CHEMBRIDGE-ZINC04755903

 MMsINC code: MMs00785317
Type: Neutral
Formula: C22H19N3O4
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N3O4/c26-21(23-10-9-15-14-24-18-7-2-1-6-17(15)18)19(13-16-5-3-11-28-16)25-22(27)20-8-4-12-29-20/h1-8,11-14,24H,9-10H2,(H,23,26)(H,25,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.66526  SlogP: 3.48367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288984  Sterimol/B1: 3.22006  Sterimol/B2: 3.51047  Sterimol/B3: 6.24506
  Sterimol/B4: 7.10526  Sterimol/L: 18.7266 
 
 Surface and Volume Properties
  Accessible surface: 669.897  Positive charged surface: 367.602  Negative charged surface: 296.913  Volume: 364.25
  Hydrophobic surface: 545.051  Hydrophilic surface: 124.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.