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IFLAB-ZINC02966393

 MMsINC code: MMs02004078
Type: Neutral
Formula: C22H25F2N2O3+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCC2
InChI:   InChI=1/C22H25F2N2O3/c1-2-28-18-12-8-17(9-13-18)25-15-22(27,26-14-4-3-5-20(25)26)16-6-10-19(11-7-16)29-21(23)24/h6-13,21,27H,2-5,14-15H2,1H3/q+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.449 g/mol  logS: -4.16167  SlogP: 4.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173018  Sterimol/B1: 4.10836  Sterimol/B2: 4.57521  Sterimol/B3: 4.82753
  Sterimol/B4: 7.39577  Sterimol/L: 16.2998 
 
 Surface and Volume Properties
  Accessible surface: 656.439  Positive charged surface: 427.732  Negative charged surface: 228.707  Volume: 375.125
  Hydrophobic surface: 493.774  Hydrophilic surface: 162.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.