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PUBCHEM-ZINC03712990

 MMsINC code: MMs03054587
Type: Neutral
Formula: C22H26ClF3N2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26ClF3N2/c1-15(2)16-4-6-17(7-5-16)21(28-12-3-10-27-11-13-28)18-8-9-20(23)19(14-18)22(24,25)26/h4-9,14-15,21,27H,3,10-13H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.911 g/mol  logS: -6.43698  SlogP: 6.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162066  Sterimol/B1: 4.0023  Sterimol/B2: 4.60867  Sterimol/B3: 6.12476
  Sterimol/B4: 7.41717  Sterimol/L: 14.4 
 
 Surface and Volume Properties
  Accessible surface: 642.274  Positive charged surface: 376.846  Negative charged surface: 265.428  Volume: 379.125
  Hydrophobic surface: 483.638  Hydrophilic surface: 158.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03054588
PUBCHEM-ZINC03712990