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PUBCHEM-ZINC01462933

 MMsINC code: MMs02809409
Type: Neutral
Formula: C16H17BrN2O
SMILES:   Brc1cc(C(=O)Nc2ncccc2C)c(C)c(C)c1C
InChI:   InChI=1/C16H17BrN2O/c1-9-6-5-7-18-15(9)19-16(20)13-8-14(17)12(4)10(2)11(13)3/h5-8H,1-4H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.229 g/mol  logS: -4.76716  SlogP: 4.33008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130402  Sterimol/B1: 2.53119  Sterimol/B2: 2.55633  Sterimol/B3: 3.65969
  Sterimol/B4: 6.73539  Sterimol/L: 14.9009 
 
 Surface and Volume Properties
  Accessible surface: 529.136  Positive charged surface: 289.956  Negative charged surface: 239.18  Volume: 289.5
  Hydrophobic surface: 492.281  Hydrophilic surface: 36.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.