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PUBCHEM-ZINC05162586

 MMsINC code: MMs03218079
Type: Ionized
Formula: C22H24N4+2
SMILES:   [NH3+]CCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1
InChI:   InChI=1/C22H22N4/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5-10,13-14,25H,4,11-12,23-24H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.462 g/mol  logS: -5.4266  SlogP: 3.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133209  Sterimol/B1: 2.30468  Sterimol/B2: 3.58224  Sterimol/B3: 4.32238
  Sterimol/B4: 11.228  Sterimol/L: 13.6946 
 
 Surface and Volume Properties
  Accessible surface: 600.532  Positive charged surface: 428.631  Negative charged surface: 157.558  Volume: 355.5
  Hydrophobic surface: 386.214  Hydrophilic surface: 214.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03218078
PUBCHEM-ZINC05162586