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ENAMINE-ZINC03239033

 MMsINC code: MMs01323653
Type: Neutral
Formula: C20H22Br2N2O5
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1O
InChI:   InChI=1/C20H22Br2N2O5/c1-4-27-16-8-12(9-17(28-5-2)19(16)29-6-3)20(26)24-23-11-13-7-14(21)10-15(22)18(13)25/h7-11,25H,4-6H2,1-3H3,(H,24,26)/b23-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.213 g/mol  logS: -6.48975  SlogP: 4.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146312  Sterimol/B1: 2.52321  Sterimol/B2: 2.569  Sterimol/B3: 3.20647
  Sterimol/B4: 11.4575  Sterimol/L: 20.0434 
 
 Surface and Volume Properties
  Accessible surface: 777.295  Positive charged surface: 432.14  Negative charged surface: 345.155  Volume: 413.125
  Hydrophobic surface: 601.019  Hydrophilic surface: 176.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.