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PUBCHEM-ZINC05469280

 MMsINC code: MMs03278734
Type: Neutral
Formula: C22H26N4O4
SMILES:   O(CCC)c1ccc(cc1)\C=N\NC(=O)C(=O)N\N=C\c1ccc(OCCC)cc1
InChI:   InChI=1/C22H26N4O4/c1-3-13-29-19-9-5-17(6-10-19)15-23-25-21(27)22(28)26-24-16-18-7-11-20(12-8-18)30-14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,25,27)(H,26,28)/b23-15+,24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -5.10868  SlogP: 2.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00262355  Sterimol/B1: 2.37492  Sterimol/B2: 2.37731  Sterimol/B3: 3.30919
  Sterimol/B4: 6.99326  Sterimol/L: 28.7307 
 
 Surface and Volume Properties
  Accessible surface: 803.953  Positive charged surface: 531.823  Negative charged surface: 272.13  Volume: 404.5
  Hydrophobic surface: 571.979  Hydrophilic surface: 231.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.