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PUBCHEM-ZINC06691573

 MMsINC code: MMs03839109
Type: Neutral
Formula: C22H25N3O3
SMILES:   Oc1ccccc1C(=O)N\N=C(/C)\c1ccc(NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C22H25N3O3/c1-15(24-25-22(28)19-9-5-6-10-20(19)26)16-11-13-18(14-12-16)23-21(27)17-7-3-2-4-8-17/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,23,27)(H,25,28)/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.53897  SlogP: 4.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281001  Sterimol/B1: 1.969  Sterimol/B2: 2.81374  Sterimol/B3: 3.28352
  Sterimol/B4: 10.7872  Sterimol/L: 18.7226 
 
 Surface and Volume Properties
  Accessible surface: 668.052  Positive charged surface: 433.272  Negative charged surface: 234.78  Volume: 370
  Hydrophobic surface: 534.875  Hydrophilic surface: 133.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.