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PUBCHEM-ZINC02001372

 MMsINC code: MMs02843629
Type: Neutral
Formula: C22H26F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)C1CC(Oc2c1ccc(OCCN(C)C)c2)(C)C
InChI:   InChI=1/C22H26F3NO2/c1-21(2)14-19(15-5-7-16(8-6-15)22(23,24)25)18-10-9-17(13-20(18)28-21)27-12-11-26(3)4/h5-10,13,19H,11-12,14H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.449 g/mol  logS: -5.1226  SlogP: 5.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079999  Sterimol/B1: 2.60509  Sterimol/B2: 3.12529  Sterimol/B3: 4.90992
  Sterimol/B4: 9.91821  Sterimol/L: 17.3089 
 
 Surface and Volume Properties
  Accessible surface: 670.701  Positive charged surface: 428.155  Negative charged surface: 242.546  Volume: 370.875
  Hydrophobic surface: 516.699  Hydrophilic surface: 154.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02843630
PUBCHEM-ZINC02001372