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PUBCHEM-ZINC03724923

 MMsINC code: MMs03057621
Type: Ionized
Formula: C18H18Cl2F3N2+
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H17Cl2F3N2/c19-15-5-4-13(11-16(15)20)17(25-8-6-24-7-9-25)12-2-1-3-14(10-12)18(21,22)23/h1-5,10-11,17,24H,6-9H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.256 g/mol  logS: -5.44075  SlogP: 3.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250057  Sterimol/B1: 2.85844  Sterimol/B2: 4.21848  Sterimol/B3: 5.77112
  Sterimol/B4: 9.3846  Sterimol/L: 13.5445 
 
 Surface and Volume Properties
  Accessible surface: 588.465  Positive charged surface: 280.268  Negative charged surface: 308.197  Volume: 333
  Hydrophobic surface: 447.12  Hydrophilic surface: 141.345
 
 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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Parent related molecule:


MMs03057620
PUBCHEM-ZINC03724923