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KEYORGANICS-ZINC01384176

 MMsINC code: MMs02095150
Type: Neutral
Formula: C22H24N6+2
SMILES:   [nH+]1c2n(cc1-c1ccccc1)C(N1CCN(CC1)c1[nH+]cccc1)=CC(=N2)C
InChI:   InChI=1/C22H22N6/c1-17-15-21(27-13-11-26(12-14-27)20-9-5-6-10-23-20)28-16-19(25-22(28)24-17)18-7-3-2-4-8-18/h2-10,15-16H,11-14H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.476 g/mol  logS: -4.89202  SlogP: 2.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715626  Sterimol/B1: 2.00213  Sterimol/B2: 3.34719  Sterimol/B3: 3.91313
  Sterimol/B4: 11.8627  Sterimol/L: 17.7415 
 
 Surface and Volume Properties
  Accessible surface: 662.693  Positive charged surface: 475.859  Negative charged surface: 186.834  Volume: 375.125
  Hydrophobic surface: 524.699  Hydrophilic surface: 137.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs02095151
KEYORGANICS-ZINC01384176