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PUBCHEM-ZINC03717673

 MMsINC code: MMs03055830
Type: Neutral
Formula: C21H24ClF3N2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCCNCC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H24ClF3N2/c1-14-4-5-15(2)17(12-14)20(27-10-3-8-26-9-11-27)16-6-7-19(22)18(13-16)21(23,24)25/h4-7,12-13,20,26H,3,8-11H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.884 g/mol  logS: -5.88046  SlogP: 5.76734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266854  Sterimol/B1: 2.976  Sterimol/B2: 3.34651  Sterimol/B3: 6.02269
  Sterimol/B4: 8.91331  Sterimol/L: 13.0823 
 
 Surface and Volume Properties
  Accessible surface: 594.805  Positive charged surface: 331.407  Negative charged surface: 263.398  Volume: 359.875
  Hydrophobic surface: 476.076  Hydrophilic surface: 118.729
 
 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


MMs03055831
PUBCHEM-ZINC03717673