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PUBCHEM-ZINC03717673

 MMsINC code: MMs03055831
Type: Ionized
Formula: C21H26ClF3N2+2
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCC[NH2+]CC1)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/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.9 g/mol  logS: -5.83168  SlogP: 3.32404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316293  Sterimol/B1: 3.03937  Sterimol/B2: 3.20523  Sterimol/B3: 6.59691
  Sterimol/B4: 9.58848  Sterimol/L: 13.1515 
 
 Surface and Volume Properties
  Accessible surface: 622.923  Positive charged surface: 360.045  Negative charged surface: 262.878  Volume: 375.75
  Hydrophobic surface: 470.405  Hydrophilic surface: 152.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03055830
PUBCHEM-ZINC03717673