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PUBCHEM-ZINC06197763

 MMsINC code: MMs03605077
Type: Neutral
Formula: C22H19N4O+
SMILES:   O=C1C2C(Nc3[n+](c4c([nH]3)cccc4)C2c2c3c([nH]c2)cccc3)=CCC1
InChI:   InChI=1/C22H18N4O/c27-19-11-5-9-17-20(19)21(14-12-23-15-7-2-1-6-13(14)15)26-18-10-4-3-8-16(18)24-22(26)25-17/h1-4,6-10,12,20-21,23H,5,11H2,(H,24,25)/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.421 g/mol  logS: -4.85092  SlogP: 3.9101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166779  Sterimol/B1: 2.34431  Sterimol/B2: 2.46016  Sterimol/B3: 5.7828
  Sterimol/B4: 9.94686  Sterimol/L: 12.7381 
 
 Surface and Volume Properties
  Accessible surface: 562.688  Positive charged surface: 358.011  Negative charged surface: 204.426  Volume: 333.375
  Hydrophobic surface: 414.278  Hydrophilic surface: 148.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.