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PUBCHEM-ZINC02552755

 MMsINC code: MMs02899846
Type: Neutral
Formula: C25H23BrN2O4
SMILES:   Brc1ccccc1C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(OCCCC)cc1)=O
InChI:   InChI=1/C25H23BrN2O4/c1-2-3-16-31-20-14-10-19(11-15-20)24(29)28-27-17-18-8-12-21(13-9-18)32-25(30)22-6-4-5-7-23(22)26/h4-15,17H,2-3,16H2,1H3,(H,28,29)/b27-17+

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Potential Energy
Epot(MMFF94)=142.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.373 g/mol  logS: -7.83718  SlogP: 5.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117859  Sterimol/B1: 2.48168  Sterimol/B2: 3.1522  Sterimol/B3: 4.93251
  Sterimol/B4: 6.58213  Sterimol/L: 27.6978 
 
 Surface and Volume Properties
  Accessible surface: 801.107  Positive charged surface: 450.519  Negative charged surface: 350.588  Volume: 436
  Hydrophobic surface: 679.217  Hydrophilic surface: 121.89
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.