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PUBCHEM-ZINC01086659

 MMsINC code: MMs02767020
Type: Neutral
Formula: C19H17BrN2O3
SMILES:   Brc1cc(OC)c(OC)cc1\C=C(/C(=O)NCc1ccccc1)\C#N
InChI:   InChI=1/C19H17BrN2O3/c1-24-17-9-14(16(20)10-18(17)25-2)8-15(11-21)19(23)22-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,22,23)/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.26 g/mol  logS: -5.38284  SlogP: 3.95608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900375  Sterimol/B1: 2.45065  Sterimol/B2: 2.56147  Sterimol/B3: 5.29568
  Sterimol/B4: 8.33949  Sterimol/L: 17.32 
 
 Surface and Volume Properties
  Accessible surface: 620.229  Positive charged surface: 360.693  Negative charged surface: 259.536  Volume: 341.875
  Hydrophobic surface: 504.132  Hydrophilic surface: 116.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.