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PUBCHEM-ZINC02552565

 MMsINC code: MMs02899792
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1ccccc1C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(OCC)cc1)=O
InChI:   InChI=1/C23H19BrN2O4/c1-2-29-18-13-9-17(10-14-18)22(27)26-25-15-16-7-11-19(12-8-16)30-23(28)20-5-3-4-6-21(20)24/h3-15H,2H2,1H3,(H,26,27)/b25-15+

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Potential Energy
Epot(MMFF94)=142.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -7.12019  SlogP: 4.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144753  Sterimol/B1: 2.84951  Sterimol/B2: 3.23402  Sterimol/B3: 4.80267
  Sterimol/B4: 5.54711  Sterimol/L: 25.5775 
 
 Surface and Volume Properties
  Accessible surface: 752.387  Positive charged surface: 402.66  Negative charged surface: 349.727  Volume: 399.125
  Hydrophobic surface: 628.742  Hydrophilic surface: 123.645
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.