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PUBCHEM-ZINC03686066

 MMsINC code: MMs03041422
Type: Neutral
Formula: C19H20BrFN2O
SMILES:   Brc1cc(-c2[nH]c3c(cc(F)cc3)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C19H20BrFN2O/c1-24-18-8-5-12(20)10-16(18)19-14(4-2-3-9-22)15-11-13(21)6-7-17(15)23-19/h5-8,10-11,23H,2-4,9,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.284 g/mol  logS: -5.63564  SlogP: 5.02647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291693  Sterimol/B1: 2.43281  Sterimol/B2: 2.54882  Sterimol/B3: 8.81669
  Sterimol/B4: 9.29103  Sterimol/L: 13.3259 
 
 Surface and Volume Properties
  Accessible surface: 625.941  Positive charged surface: 371.787  Negative charged surface: 249.213  Volume: 339.125
  Hydrophobic surface: 533.428  Hydrophilic surface: 92.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041423
PUBCHEM-ZINC03686066