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PUBCHEM-ZINC04259605

 MMsINC code: MMs03108294
Type: Neutral
Formula: C26H25BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OCCCC)cc2)c(OC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C26H25BrN2O4/c1-3-4-15-32-23-12-9-19(10-13-23)25(30)29-28-17-21-16-22(27)11-14-24(21)33-26(31)20-7-5-18(2)6-8-20/h5-14,16-17H,3-4,15H2,1-2H3,(H,29,30)/b28-17+

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Potential Energy
Epot(MMFF94)=137.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.4 g/mol  logS: -8.3111  SlogP: 5.91952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249538  Sterimol/B1: 3.68702  Sterimol/B2: 3.77968  Sterimol/B3: 7.46494
  Sterimol/B4: 8.59302  Sterimol/L: 21.4128 
 
 Surface and Volume Properties
  Accessible surface: 795.337  Positive charged surface: 457.418  Negative charged surface: 337.919  Volume: 452.875
  Hydrophobic surface: 696.794  Hydrophilic surface: 98.543
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.