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PUBCHEM-ZINC05785403

 MMsINC code: MMs03385265
Type: Neutral
Formula: C22H20N4O
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C/C=C/C=C/c1ccc(cc1)C(N)=N
InChI:   InChI=1/C22H20N4O/c23-21(24)16-9-7-15(8-10-16)5-3-1-2-4-6-19-14-18-13-17(22(25)26)11-12-20(18)27-19/h1-14H,(H3,23,24)(H3,25,26)/b2-1+,5-3+,6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -8.40161  SlogP: 4.28374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00243946  Sterimol/B1: 2.12068  Sterimol/B2: 2.57812  Sterimol/B3: 5.25253
  Sterimol/B4: 7.12283  Sterimol/L: 19.3884 
 
 Surface and Volume Properties
  Accessible surface: 667.404  Positive charged surface: 359.19  Negative charged surface: 303.206  Volume: 355.125
  Hydrophobic surface: 435.34  Hydrophilic surface: 232.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03385266
PUBCHEM-ZINC05785403