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PUBCHEM-ZINC06072351

 MMsINC code: MMs03525185
Type: Neutral
Formula: C20H21N6+
SMILES:   [n+]12cc(n(c1cccc2)C)\C=C\c1ccc(cc1)\C=N\NC=1NCCN=1
InChI:   InChI=1/C20H21N6/c1-25-18(15-26-13-3-2-4-19(25)26)10-9-16-5-7-17(8-6-16)14-23-24-20-21-11-12-22-20/h2-10,13-15H,11-12H2,1H3,(H2,21,22,24)/q+1/b10-9+,23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.43 g/mol  logS: -4.34731  SlogP: 2.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041042  Sterimol/B1: 2.08159  Sterimol/B2: 2.09139  Sterimol/B3: 2.82982
  Sterimol/B4: 7.89945  Sterimol/L: 21.5533 
 
 Surface and Volume Properties
  Accessible surface: 658.609  Positive charged surface: 493.41  Negative charged surface: 165.199  Volume: 348.875
  Hydrophobic surface: 470.002  Hydrophilic surface: 188.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.