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PUBCHEM-ZINC02076655

 MMsINC code: MMs02869961
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OC)cc2)c(OC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C23H19BrN2O4/c1-15-4-3-5-17(12-15)23(28)30-21-11-8-19(24)13-18(21)14-25-26-22(27)16-6-9-20(29-2)10-7-16/h3-14H,1-2H3,(H,26,27)/b25-14+

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Potential Energy
Epot(MMFF94)=138.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -7.2669  SlogP: 4.74922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729934  Sterimol/B1: 2.39548  Sterimol/B2: 2.53496  Sterimol/B3: 5.95107
  Sterimol/B4: 11.4842  Sterimol/L: 18.4968 
 
 Surface and Volume Properties
  Accessible surface: 688.91  Positive charged surface: 386.367  Negative charged surface: 302.543  Volume: 402.5
  Hydrophobic surface: 610.062  Hydrophilic surface: 78.848
 
 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.