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PUBCHEM-ZINC06269047

 MMsINC code: MMs03649830
Type: Ionized
Formula: C17H18ClF3N3+
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCNCC1)c1ccncc1
InChI:   InChI=1/C17H17ClF3N3/c18-15-2-1-13(11-14(15)17(19,20)21)16(12-3-5-22-6-4-12)24-9-7-23-8-10-24/h1-6,11,16,23H,7-10H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.799 g/mol  logS: -3.44832  SlogP: 2.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24072  Sterimol/B1: 3.02081  Sterimol/B2: 5.09156  Sterimol/B3: 5.53301
  Sterimol/B4: 6.78323  Sterimol/L: 13.5122 
 
 Surface and Volume Properties
  Accessible surface: 552.435  Positive charged surface: 331.197  Negative charged surface: 221.238  Volume: 313.75
  Hydrophobic surface: 399.664  Hydrophilic surface: 152.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03649829
PUBCHEM-ZINC06269047