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PUBCHEM-ZINC05816550

 MMsINC code: MMs03395643
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C(N\N=C(/C)\c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21N3O/c1-16(17-12-14-20(23)15-13-17)24-25-22(26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,23H2,1H3,(H,25,26)/b24-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -5.26912  SlogP: 3.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123501  Sterimol/B1: 2.07986  Sterimol/B2: 3.75839  Sterimol/B3: 5.01584
  Sterimol/B4: 9.41705  Sterimol/L: 15.9 
 
 Surface and Volume Properties
  Accessible surface: 602.794  Positive charged surface: 358.58  Negative charged surface: 244.214  Volume: 347.25
  Hydrophobic surface: 491.727  Hydrophilic surface: 111.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.