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ENAMINE-ZINC03223352

 MMsINC code: MMs01314736
Type: Tautomer
Formula: C20H20BrNO2
SMILES:   Brc1cc(OCC(=O)\C=C/2\N(c3c(cccc3)C\2(C)C)C)ccc1
InChI:   InChI=1/C20H20BrNO2/c1-20(2)17-9-4-5-10-18(17)22(3)19(20)12-15(23)13-24-16-8-6-7-14(21)11-16/h4-12H,13H2,1-3H3/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.289 g/mol  logS: -5.73753  SlogP: 4.7085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277866  Sterimol/B1: 2.35528  Sterimol/B2: 2.59862  Sterimol/B3: 4.81419
  Sterimol/B4: 6.59556  Sterimol/L: 18.3678 
 
 Surface and Volume Properties
  Accessible surface: 615.564  Positive charged surface: 337.769  Negative charged surface: 277.795  Volume: 340
  Hydrophobic surface: 567.856  Hydrophilic surface: 47.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01314735
ENAMINE-ZINC03223352