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PUBCHEM-ZINC05606735

 MMsINC code: MMs03323133
Type: Neutral
Formula: C26H19N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C(/NC(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H19N3O2/c30-24-15-14-17-8-4-5-11-19(17)20(24)16-23(29-26(31)18-9-2-1-3-10-18)25-27-21-12-6-7-13-22(21)28-25/h1-16,30H,(H,27,28)(H,29,31)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -7.40563  SlogP: 5.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122796  Sterimol/B1: 3.82512  Sterimol/B2: 4.23263  Sterimol/B3: 5.11114
  Sterimol/B4: 8.99258  Sterimol/L: 17.1063 
 
 Surface and Volume Properties
  Accessible surface: 669.203  Positive charged surface: 378.795  Negative charged surface: 283.548  Volume: 389.25
  Hydrophobic surface: 585.365  Hydrophilic surface: 83.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.