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IBS-ZINC04936783

 MMsINC code: MMs01908251
Type: Neutral
Formula: C22H25N4+
SMILES:   [NH+]1(CCN(\N=C(/C)\c2ccncc2)CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H24N4/c1-18(19-9-11-23-12-10-19)24-26-15-13-25(14-16-26)17-21-7-4-6-20-5-2-3-8-22(20)21/h2-12H,13-17H2,1H3/p+1/b24-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -3.97477  SlogP: 2.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136274  Sterimol/B1: 2.98591  Sterimol/B2: 3.21738  Sterimol/B3: 6.18169
  Sterimol/B4: 6.6485  Sterimol/L: 15.8144 
 
 Surface and Volume Properties
  Accessible surface: 636.015  Positive charged surface: 453.715  Negative charged surface: 172.427  Volume: 365.5
  Hydrophobic surface: 596.767  Hydrophilic surface: 39.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01908252
IBS-ZINC04936783