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PUBCHEM-ZINC02506249

 MMsINC code: MMs02890278
Type: Neutral
Formula: C20H19BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2OCC=C)c(OCC=C)cc1
InChI:   InChI=1/C20H19BrN2O3/c1-3-11-25-18-8-6-5-7-15(18)14-22-23-20(24)17-13-16(21)9-10-19(17)26-12-4-2/h3-10,13-14H,1-2,11-12H2,(H,23,24)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.287 g/mol  logS: -5.72176  SlogP: 4.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139838  Sterimol/B1: 2.097  Sterimol/B2: 2.12713  Sterimol/B3: 3.55369
  Sterimol/B4: 11.6594  Sterimol/L: 16.0582 
 
 Surface and Volume Properties
  Accessible surface: 665.887  Positive charged surface: 349.94  Negative charged surface: 315.947  Volume: 362.875
  Hydrophobic surface: 497.01  Hydrophilic surface: 168.877
 
 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.