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ENAMINE-ZINC03164326

 MMsINC code: MMs01292063
Type: Tautomer
Formula: C20H22N6
SMILES:   n1ccccc1N1CCN(\N=C\c2cn(nc2C)-c2ccccc2)CC1
InChI:   InChI=1/C20H22N6/c1-17-18(16-26(23-17)19-7-3-2-4-8-19)15-22-25-13-11-24(12-14-25)20-9-5-6-10-21-20/h2-10,15-16H,11-14H2,1H3/b22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.438 g/mol  logS: -2.64964  SlogP: 2.73182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023865  Sterimol/B1: 2.36563  Sterimol/B2: 2.68968  Sterimol/B3: 4.25697
  Sterimol/B4: 7.49533  Sterimol/L: 20.794 
 
 Surface and Volume Properties
  Accessible surface: 638.765  Positive charged surface: 433.534  Negative charged surface: 205.231  Volume: 347.5
  Hydrophobic surface: 571.161  Hydrophilic surface: 67.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01292062
ENAMINE-ZINC03164326