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PUBCHEM-ZINC01195718

 MMsINC code: MMs02786174
Type: Neutral
Formula: C22H19BrN2O4
SMILES:   Brc1ccc(cc1)\C=C(/NC(=O)c1ccc(OC)cc1)\C(=O)NCc1occc1
InChI:   InChI=1/C22H19BrN2O4/c1-28-18-10-6-16(7-11-18)21(26)25-20(13-15-4-8-17(23)9-5-15)22(27)24-14-19-3-2-12-29-19/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.308 g/mol  logS: -6.70309  SlogP: 4.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591727  Sterimol/B1: 3.11907  Sterimol/B2: 4.37998  Sterimol/B3: 5.0739
  Sterimol/B4: 6.64597  Sterimol/L: 19.4938 
 
 Surface and Volume Properties
  Accessible surface: 694.518  Positive charged surface: 353.375  Negative charged surface: 341.142  Volume: 388.625
  Hydrophobic surface: 606.383  Hydrophilic surface: 88.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.