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ENAMINE-ZINC04925488

 MMsINC code: MMs01565076
Type: Neutral
Formula: C22H22N4
SMILES:   N(/Nc1cc(ccc1)C)=C\c1ccc(cc1)\C=N\Nc1cc(ccc1)C
InChI:   InChI=1/C22H22N4/c1-17-5-3-7-21(13-17)25-23-15-19-9-11-20(12-10-19)16-24-26-22-8-4-6-18(2)14-22/h3-16,25-26H,1-2H3/b23-15+,24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -5.57678  SlogP: 5.19544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00187206  Sterimol/B1: 2.51224  Sterimol/B2: 2.51491  Sterimol/B3: 3.61761
  Sterimol/B4: 7.16861  Sterimol/L: 22.3119 
 
 Surface and Volume Properties
  Accessible surface: 686.222  Positive charged surface: 407.93  Negative charged surface: 278.292  Volume: 360
  Hydrophobic surface: 599.791  Hydrophilic surface: 86.431
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.