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PUBCHEM-ZINC02506277

 MMsINC code: MMs02890305
Type: Neutral
Formula: C19H19BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2OCC)c(OCC=C)cc1
InChI:   InChI=1/C19H19BrN2O3/c1-3-11-25-18-10-9-15(20)12-16(18)19(23)22-21-13-14-7-5-6-8-17(14)24-4-2/h3,5-10,12-13H,1,4,11H2,2H3,(H,22,23)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.276 g/mol  logS: -5.55274  SlogP: 4.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106474  Sterimol/B1: 2.43876  Sterimol/B2: 2.79409  Sterimol/B3: 3.01499
  Sterimol/B4: 10.7362  Sterimol/L: 16.0012 
 
 Surface and Volume Properties
  Accessible surface: 651.082  Positive charged surface: 365.31  Negative charged surface: 285.772  Volume: 352.5
  Hydrophobic surface: 519.376  Hydrophilic surface: 131.706
 
 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.