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PUBCHEM-ZINC05713197

 MMsINC code: MMs03355866
Type: Neutral
Formula: C20H22N4O4
SMILES:   O(CC)c1ccc(cc1)\C=N\NC(=O)C(=O)N\N=C\c1ccc(OCC)cc1
InChI:   InChI=1/C20H22N4O4/c1-3-27-17-9-5-15(6-10-17)13-21-23-19(25)20(26)24-22-14-16-7-11-18(12-8-16)28-4-2/h5-14H,3-4H2,1-2H3,(H,23,25)(H,24,26)/b21-13+,22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -4.70514  SlogP: 2.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228539  Sterimol/B1: 2.37474  Sterimol/B2: 2.37773  Sterimol/B3: 3.68969
  Sterimol/B4: 5.88718  Sterimol/L: 26.4385 
 
 Surface and Volume Properties
  Accessible surface: 736.891  Positive charged surface: 475.221  Negative charged surface: 261.67  Volume: 368.625
  Hydrophobic surface: 504.85  Hydrophilic surface: 232.041
 
 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.