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PUBCHEM-ZINC03724738

 MMsINC code: MMs03057565
Type: Ionized
Formula: C18H18Cl2F3N2+
SMILES:   Clc1c(cccc1Cl)C(N1CC[NH2+]CC1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H17Cl2F3N2/c19-15-7-3-5-13(16(15)20)17(25-10-8-24-9-11-25)12-4-1-2-6-14(12)18(21,22)23/h1-7,17,24H,8-11H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.256 g/mol  logS: -5.44075  SlogP: 4.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328824  Sterimol/B1: 2.493  Sterimol/B2: 2.65697  Sterimol/B3: 6.38498
  Sterimol/B4: 9.77748  Sterimol/L: 11.7687 
 
 Surface and Volume Properties
  Accessible surface: 561.422  Positive charged surface: 298.477  Negative charged surface: 262.945  Volume: 333.25
  Hydrophobic surface: 434.878  Hydrophilic surface: 126.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03057564
PUBCHEM-ZINC03724738