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PUBCHEM-ZINC03693040

 MMsINC code: MMs03044698
Type: Ionized
Formula: C19H21Cl2F3N2+2
SMILES:   Clc1c(cccc1Cl)C([NH+]1CCC[NH2+]CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H19Cl2F3N2/c20-16-7-2-6-15(17(16)21)18(26-10-3-8-25-9-11-26)13-4-1-5-14(12-13)19(22,23)24/h1-2,4-7,12,18,25H,3,8-11H2/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.291 g/mol  logS: -5.61813  SlogP: 3.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213445  Sterimol/B1: 2.56712  Sterimol/B2: 4.22085  Sterimol/B3: 6.77838
  Sterimol/B4: 8.42463  Sterimol/L: 13.8314 
 
 Surface and Volume Properties
  Accessible surface: 598.358  Positive charged surface: 309.965  Negative charged surface: 288.393  Volume: 353.125
  Hydrophobic surface: 436.082  Hydrophilic surface: 162.276
 
 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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MMs03044697
PUBCHEM-ZINC03693040