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PUBCHEM-ZINC03725602

 MMsINC code: MMs03057921
Type: Ionized
Formula: C19H23F2N2O+
SMILES:   Fc1cc(F)ccc1C([NH+]1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H22F2N2O/c1-2-24-16-6-3-14(4-7-16)19(23-11-9-22-10-12-23)17-8-5-15(20)13-18(17)21/h3-8,13,19,22H,2,9-12H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.402 g/mol  logS: -3.88317  SlogP: 2.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132242  Sterimol/B1: 3.81306  Sterimol/B2: 4.42728  Sterimol/B3: 5.62221
  Sterimol/B4: 7.1638  Sterimol/L: 15.5013 
 
 Surface and Volume Properties
  Accessible surface: 584.398  Positive charged surface: 402.441  Negative charged surface: 181.957  Volume: 324.125
  Hydrophobic surface: 517.042  Hydrophilic surface: 67.356
 
 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:


MMs03057920
PUBCHEM-ZINC03725602