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IBS-ZINC00235498

 MMsINC code: MMs01733344
Type: Neutral
Formula: C22H23N4+
SMILES:   [nH+]1ccc(N(C)C)c(C#N)c1N(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H22N4/c1-25(2)21-13-14-24-22(20(21)15-23)26(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14H,16-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.454 g/mol  logS: -4.15516  SlogP: 4.17798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27204  Sterimol/B1: 2.52414  Sterimol/B2: 4.49591  Sterimol/B3: 6.23426
  Sterimol/B4: 6.87372  Sterimol/L: 15.0829 
 
 Surface and Volume Properties
  Accessible surface: 593.097  Positive charged surface: 421.306  Negative charged surface: 171.791  Volume: 365
  Hydrophobic surface: 520.905  Hydrophilic surface: 72.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01733345
IBS-ZINC00235498