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PUBCHEM-ZINC03726519

 MMsINC code: MMs03058585
Type: Ionized
Formula: C21H25ClF3N2+
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24ClF3N2/c1-14(2)15-3-5-16(6-4-15)20(27-11-9-26-10-12-27)17-7-8-19(22)18(13-17)21(23,24)25/h3-8,13-14,20,26H,9-12H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.892 g/mol  logS: -6.21082  SlogP: 4.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148715  Sterimol/B1: 3.98444  Sterimol/B2: 4.58879  Sterimol/B3: 5.06819
  Sterimol/B4: 8.11776  Sterimol/L: 14.5976 
 
 Surface and Volume Properties
  Accessible surface: 644.089  Positive charged surface: 379.053  Negative charged surface: 265.036  Volume: 372.375
  Hydrophobic surface: 471.428  Hydrophilic surface: 172.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03058584
PUBCHEM-ZINC03726519