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CHEMBRIDGE-ZINC04750050

 MMsINC code: MMs00783540
Type: Neutral
Formula: C16H17BrN2O3
SMILES:   Brc1ccc(nc1)NC(=O)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C16H17BrN2O3/c1-3-21-13-7-5-11(9-14(13)22-4-2)16(20)19-15-8-6-12(17)10-18-15/h5-10H,3-4H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.227 g/mol  logS: -4.25356  SlogP: 3.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985216  Sterimol/B1: 2.38479  Sterimol/B2: 2.44089  Sterimol/B3: 2.54255
  Sterimol/B4: 8.98409  Sterimol/L: 18.2154 
 
 Surface and Volume Properties
  Accessible surface: 605.514  Positive charged surface: 359.446  Negative charged surface: 246.068  Volume: 307.375
  Hydrophobic surface: 492.087  Hydrophilic surface: 113.427
 
 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.