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PUBCHEM-ZINC06269979

 MMsINC code: MMs03650613
Type: Neutral
Formula: C22H18N4O3
SMILES:   OCC(NC(=O)c1cc2c(nc1)cccc2)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C22H18N4O3/c27-13-20(22(29)25-17-7-8-19-15(11-17)5-3-9-23-19)26-21(28)16-10-14-4-1-2-6-18(14)24-12-16/h1-12,20,27H,13H2,(H,25,29)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -4.50198  SlogP: 2.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302401  Sterimol/B1: 2.68017  Sterimol/B2: 4.16162  Sterimol/B3: 4.75834
  Sterimol/B4: 6.24521  Sterimol/L: 20.1876 
 
 Surface and Volume Properties
  Accessible surface: 661.719  Positive charged surface: 401.372  Negative charged surface: 249.177  Volume: 358.75
  Hydrophobic surface: 506.543  Hydrophilic surface: 155.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.