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PUBCHEM-ZINC06139914

 MMsINC code: MMs03561494
Type: Neutral
Formula: C22H20N5O+
SMILES:   o1c2c(nc(nc2NCCC[n+]2cc[nH]c2)-c2ccccc2)c2c1cccc2
InChI:   InChI=1/C22H19N5O/c1-2-7-16(8-3-1)21-25-19-17-9-4-5-10-18(17)28-20(19)22(26-21)24-11-6-13-27-14-12-23-15-27/h1-5,7-10,12,14-15H,6,11,13H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.436 g/mol  logS: -6.81188  SlogP: 4.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227657  Sterimol/B1: 2.53846  Sterimol/B2: 3.58414  Sterimol/B3: 3.5883
  Sterimol/B4: 12.6516  Sterimol/L: 17.8364 
 
 Surface and Volume Properties
  Accessible surface: 670.259  Positive charged surface: 469.65  Negative charged surface: 190.06  Volume: 360.625
  Hydrophobic surface: 504.058  Hydrophilic surface: 166.201
 
 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.