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CHEMSTAR-ZINC04579562

 MMsINC code: MMs01120103
Type: Neutral
Formula: C22H26N2O2
SMILES:   Oc1ccccc1C(=O)N\N=C\C(=C/c1ccccc1)\CCCCCC
InChI:   InChI=1/C22H26N2O2/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-24-22(26)20-14-9-10-15-21(20)25/h5,7-12,14-17,25H,2-4,6,13H2,1H3,(H,24,26)/b19-16+,23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -6.27507  SlogP: 5.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269406  Sterimol/B1: 2.33417  Sterimol/B2: 2.45145  Sterimol/B3: 4.36703
  Sterimol/B4: 11.2411  Sterimol/L: 18.9311 
 
 Surface and Volume Properties
  Accessible surface: 682.741  Positive charged surface: 428.925  Negative charged surface: 253.817  Volume: 367.25
  Hydrophobic surface: 550.433  Hydrophilic surface: 132.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.