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ASINEX-ZINC03139718

 MMsINC code: MMs00286665
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1cc(C(C)(C)C)c(O)c(c1)\C=N\NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C19H21BrN2O2/c1-12-6-5-7-13(8-12)18(24)22-21-11-14-9-15(20)10-16(17(14)23)19(2,3)4/h5-11,23H,1-4H3,(H,22,24)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -6.44664  SlogP: 4.52452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226763  Sterimol/B1: 2.41101  Sterimol/B2: 3.61438  Sterimol/B3: 3.6341
  Sterimol/B4: 8.27181  Sterimol/L: 17.4742 
 
 Surface and Volume Properties
  Accessible surface: 629.042  Positive charged surface: 337.002  Negative charged surface: 292.039  Volume: 344
  Hydrophobic surface: 494.64  Hydrophilic surface: 134.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.