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PUBCHEM-ZINC01086658

MMsINC code: MMs02767019

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)=93.3869 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: 0.0418591  Sterimol/B1: 2.54686  Sterimol/B2: 2.92409  Sterimol/B3: 4.49458
  Sterimol/B4: 8.93609  Sterimol/L: 18.7303 
 
 Surface and Volume Properties
  Accessible surface: 631.176  Positive charged surface: 366.956  Negative charged surface: 264.221  Volume: 343.25
  Hydrophobic surface: 520.199  Hydrophilic surface: 110.977
 
 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.