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IBS-ZINC00409566

 MMsINC code: MMs01735883
Type: Tautomer
Formula: C22H20N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2NCc1ccccc1)CCC
InChI:   InChI=1/C22H20N4/c1-2-8-17-13-21(24-15-16-9-4-3-5-10-16)26-20-12-7-6-11-19(20)25-22(26)18(17)14-23/h3-7,9-13,24H,2,8,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -6.0686  SlogP: 4.98178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666297  Sterimol/B1: 2.32132  Sterimol/B2: 3.17664  Sterimol/B3: 4.21974
  Sterimol/B4: 10.1591  Sterimol/L: 15.65 
 
 Surface and Volume Properties
  Accessible surface: 623.911  Positive charged surface: 356.376  Negative charged surface: 267.535  Volume: 345.375
  Hydrophobic surface: 510.431  Hydrophilic surface: 113.48
 
 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:


MMs01735882
IBS-ZINC00409566