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ENAMINE-ZINC03318294

 MMsINC code: MMs01368473
Type: Neutral
Formula: C22H20BrF3N2O
SMILES:   Brc1cc2c(cc1)c(CN1CCN(CC1)c1cc(ccc1)C(F)(F)F)c(O)cc2
InChI:   InChI=1/C22H20BrF3N2O/c23-17-5-6-19-15(12-17)4-7-21(29)20(19)14-27-8-10-28(11-9-27)18-3-1-2-16(13-18)22(24,25)26/h1-7,12-13,29H,8-11,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.313 g/mol  logS: -6.78979  SlogP: 6.2268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962004  Sterimol/B1: 3.39525  Sterimol/B2: 3.69444  Sterimol/B3: 4.52854
  Sterimol/B4: 8.10618  Sterimol/L: 15.5561 
 
 Surface and Volume Properties
  Accessible surface: 648.29  Positive charged surface: 302.097  Negative charged surface: 339.296  Volume: 378.5
  Hydrophobic surface: 486.513  Hydrophilic surface: 161.777
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01368474
ENAMINE-ZINC03318294