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PUBCHEM-ZINC03699350

 MMsINC code: MMs03047899
Type: Ionized
Formula: C19H21Cl2F3N2+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H19Cl2F3N2/c20-16-7-4-14(12-17(16)21)18(26-10-1-8-25-9-11-26)13-2-5-15(6-3-13)19(22,23)24/h2-7,12,18,25H,1,8-11H2/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.14 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: 0.201649  Sterimol/B1: 2.47236  Sterimol/B2: 5.27461  Sterimol/B3: 6.66792
  Sterimol/B4: 8.40926  Sterimol/L: 13.9254 
 
 Surface and Volume Properties
  Accessible surface: 612.049  Positive charged surface: 308.761  Negative charged surface: 303.288  Volume: 352.375
  Hydrophobic surface: 450.523  Hydrophilic surface: 161.526
 
 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:


MMs03047898
PUBCHEM-ZINC03699350