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PUBCHEM-ZINC03642968

 MMsINC code: MMs03032041
Type: Neutral
Formula: C22H24F3NO
SMILES:   FC(F)(F)c1ccc(cc1)C(OC1CC2N(C(C1)CC2)C)c1ccccc1
InChI:   InChI=1/C22H24F3NO/c1-26-18-11-12-19(26)14-20(13-18)27-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)22(23,24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.434 g/mol  logS: -5.32818  SlogP: 5.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12731  Sterimol/B1: 3.07493  Sterimol/B2: 3.54999  Sterimol/B3: 4.65622
  Sterimol/B4: 7.69978  Sterimol/L: 16.1769 
 
 Surface and Volume Properties
  Accessible surface: 609.679  Positive charged surface: 361.1  Negative charged surface: 248.579  Volume: 354.25
  Hydrophobic surface: 502.53  Hydrophilic surface: 107.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03032042
PUBCHEM-ZINC03642968