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CHEMDIV-ZINC00210123

 MMsINC code: MMs00840213
Type: Tautomer
Formula: C22H22N4
SMILES:   n1ccc(N(Cc2ccccc2)Cc2ccccc2)c(C#N)c1N(C)C
InChI:   InChI=1/C22H22N4/c1-25(2)22-20(15-23)21(13-14-24-22)26(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14H,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -4.17955  SlogP: 4.75888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201132  Sterimol/B1: 4.01194  Sterimol/B2: 4.42325  Sterimol/B3: 5.28923
  Sterimol/B4: 6.59683  Sterimol/L: 15.0045 
 
 Surface and Volume Properties
  Accessible surface: 593.787  Positive charged surface: 411.788  Negative charged surface: 181.999  Volume: 359.875
  Hydrophobic surface: 538.162  Hydrophilic surface: 55.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00840212
CHEMDIV-ZINC00210123