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PUBCHEM-ZINC06072357

 MMsINC code: MMs03525190
Type: Neutral
Formula: C20H23N6+
SMILES:   [n+]12cc(n(c1cccc2)C)-c1ccc(cc1)\C=N\N=C(\N)/N1CCCC1
InChI:   InChI=1/C20H23N6/c1-24-18(15-26-13-3-2-6-19(24)26)17-9-7-16(8-10-17)14-22-23-20(21)25-11-4-5-12-25/h2-3,6-10,13-15H,4-5,11-12H2,1H3,(H2,21,23)/q+1/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.446 g/mol  logS: -4.74583  SlogP: 2.5344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138143  Sterimol/B1: 2.11803  Sterimol/B2: 2.87196  Sterimol/B3: 4.01088
  Sterimol/B4: 7.26348  Sterimol/L: 18.8821 
 
 Surface and Volume Properties
  Accessible surface: 624.314  Positive charged surface: 473.228  Negative charged surface: 151.086  Volume: 349.75
  Hydrophobic surface: 446.524  Hydrophilic surface: 177.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.