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ENAMINE-ZINC03405766

 MMsINC code: MMs01422673
Type: Neutral
Formula: C16H17BrN2O3
SMILES:   Brc1cc(cc(OCC)c1OC)C(=O)NCc1cccnc1
InChI:   InChI=1/C16H17BrN2O3/c1-3-22-14-8-12(7-13(17)15(14)21-2)16(20)19-10-11-5-4-6-18-9-11/h4-9H,3,10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.227 g/mol  logS: -3.55913  SlogP: 3.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403156  Sterimol/B1: 2.55074  Sterimol/B2: 3.521  Sterimol/B3: 3.6386
  Sterimol/B4: 8.08508  Sterimol/L: 16.8072 
 
 Surface and Volume Properties
  Accessible surface: 595.179  Positive charged surface: 377.978  Negative charged surface: 217.201  Volume: 309.5
  Hydrophobic surface: 497.397  Hydrophilic surface: 97.782
 
 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.