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IBS-ZINC01455311

 MMsINC code: MMs01769239
Type: Tautomer
Formula: C22H20N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C22H20N4/c1-14(2)16-8-10-17(11-9-16)24-21-12-15(3)18(13-23)22-25-19-6-4-5-7-20(19)26(21)22/h4-12,14,24H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -6.59848  SlogP: 5.38088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148855  Sterimol/B1: 2.38076  Sterimol/B2: 3.83826  Sterimol/B3: 5.01742
  Sterimol/B4: 9.23064  Sterimol/L: 15.1946 
 
 Surface and Volume Properties
  Accessible surface: 587.466  Positive charged surface: 353.187  Negative charged surface: 234.279  Volume: 341.125
  Hydrophobic surface: 439.141  Hydrophilic surface: 148.325
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01769238
IBS-ZINC01455311