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PUBCHEM-ZINC06523714

 MMsINC code: MMs03781780
Type: Neutral
Formula: C19H21N6+
SMILES:   [n+]12cc(n(c1cccc2)C)-c1ccc(cc1)\C=N\NC=1NCCCN=1
InChI:   InChI=1/C19H21N6/c1-24-17(14-25-12-3-2-5-18(24)25)16-8-6-15(7-9-16)13-22-23-19-20-10-4-11-21-19/h2-3,5-9,12-14H,4,10-11H2,1H3,(H2,20,21,23)/q+1/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.419 g/mol  logS: -4.54406  SlogP: 2.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966229  Sterimol/B1: 2.18222  Sterimol/B2: 2.22786  Sterimol/B3: 3.72911
  Sterimol/B4: 7.06578  Sterimol/L: 20.5542 
 
 Surface and Volume Properties
  Accessible surface: 622.753  Positive charged surface: 482.9  Negative charged surface: 139.853  Volume: 332.75
  Hydrophobic surface: 453.211  Hydrophilic surface: 169.542
 
 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.