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PUBCHEM-ZINC06548351

 MMsINC code: MMs03791464
Type: Neutral
Formula: C18H19F3N2O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2ccccc2O)ccc1
InChI:   InChI=1/C18H19F3N2O/c19-18(20,21)15-5-3-6-16(12-15)23-10-8-22(9-11-23)13-14-4-1-2-7-17(14)24/h1-7,12,24H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.357 g/mol  logS: -3.82152  SlogP: 4.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877542  Sterimol/B1: 2.67435  Sterimol/B2: 3.67705  Sterimol/B3: 4.15003
  Sterimol/B4: 6.28409  Sterimol/L: 15.8495 
 
 Surface and Volume Properties
  Accessible surface: 563.394  Positive charged surface: 321.315  Negative charged surface: 242.079  Volume: 305
  Hydrophobic surface: 401.6  Hydrophilic surface: 161.794
 
 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


MMs03791465
PUBCHEM-ZINC06548351