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IBS-ZINC00544598

 MMsINC code: MMs01752008
Type: Tautomer
Formula: C22H20N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2NCc1ccccc1)C(C)C
InChI:   InChI=1/C22H20N4/c1-15(2)17-12-21(24-14-16-8-4-3-5-9-16)26-20-11-7-6-10-19(20)25-22(26)18(17)13-23/h3-12,15,24H,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -6.0686  SlogP: 4.83768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909553  Sterimol/B1: 2.29007  Sterimol/B2: 2.39176  Sterimol/B3: 4.88814
  Sterimol/B4: 10.3229  Sterimol/L: 15.7301 
 
 Surface and Volume Properties
  Accessible surface: 613.96  Positive charged surface: 345.899  Negative charged surface: 268.061  Volume: 344.875
  Hydrophobic surface: 477.995  Hydrophilic surface: 135.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01752007
IBS-ZINC00544598