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PUBCHEM-ZINC03725601

 MMsINC code: MMs03057919
Type: Ionized
Formula: C20H24F3N2O+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H23F3N2O/c1-2-26-18-9-5-16(6-10-18)19(25-13-11-24-12-14-25)15-3-7-17(8-4-15)20(21,22)23/h3-10,19,24H,2,11-14H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.419 g/mol  logS: -4.34976  SlogP: 3.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126198  Sterimol/B1: 3.39487  Sterimol/B2: 4.63127  Sterimol/B3: 6.11133
  Sterimol/B4: 7.27964  Sterimol/L: 15.7056 
 
 Surface and Volume Properties
  Accessible surface: 630.657  Positive charged surface: 400.08  Negative charged surface: 230.577  Volume: 348.75
  Hydrophobic surface: 457.857  Hydrophilic surface: 172.8
 
 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:


MMs03057918
PUBCHEM-ZINC03725601