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PUBCHEM-ZINC00679564

 MMsINC code: MMs02726180
Type: Neutral
Formula: C17H19BrN2O3
SMILES:   Brc1ccc(nc1C)NC(=O)c1cc(OCC)cc(OCC)c1
InChI:   InChI=1/C17H19BrN2O3/c1-4-22-13-8-12(9-14(10-13)23-5-2)17(21)20-16-7-6-15(18)11(3)19-16/h6-10H,4-5H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.254 g/mol  logS: -4.56695  SlogP: 4.20222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101141  Sterimol/B1: 2.0432  Sterimol/B2: 2.42155  Sterimol/B3: 2.43829
  Sterimol/B4: 9.40162  Sterimol/L: 17.9638 
 
 Surface and Volume Properties
  Accessible surface: 623.452  Positive charged surface: 363.858  Negative charged surface: 259.594  Volume: 322.875
  Hydrophobic surface: 511.189  Hydrophilic surface: 112.263
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.