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PUBCHEM-ZINC00593354

 MMsINC code: MMs02711167
Type: Neutral
Formula: C22H18BrN5O2
SMILES:   Brc1c(nc(nc1Oc1c(cc(cc1C)C#N)C)Nc1ccc(cc1)C#N)COC
InChI:   InChI=1/C22H18BrN5O2/c1-13-8-16(11-25)9-14(2)20(13)30-21-19(23)18(12-29-3)27-22(28-21)26-17-6-4-15(10-24)5-7-17/h4-9H,12H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.323 g/mol  logS: -6.98608  SlogP: 5.54801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160156  Sterimol/B1: 2.27841  Sterimol/B2: 2.64846  Sterimol/B3: 7.20585
  Sterimol/B4: 7.81892  Sterimol/L: 16.819 
 
 Surface and Volume Properties
  Accessible surface: 649.924  Positive charged surface: 365.408  Negative charged surface: 284.515  Volume: 399.625
  Hydrophobic surface: 462.515  Hydrophilic surface: 187.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.