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IFLAB-ZINC02966213

 MMsINC code: MMs02003985
Type: Neutral
Formula: C22H25N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccc(cc1)C)CCCC2
InChI:   InChI=1/C22H25N2O3/c1-16-5-8-18(9-6-16)23-15-22(25,24-11-3-2-4-21(23)24)17-7-10-19-20(14-17)27-13-12-26-19/h5-10,14,25H,2-4,11-13,15H2,1H3/q+1/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.37335  SlogP: 3.46502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14139  Sterimol/B1: 2.26302  Sterimol/B2: 3.67936  Sterimol/B3: 4.89395
  Sterimol/B4: 9.1209  Sterimol/L: 16.7578 
 
 Surface and Volume Properties
  Accessible surface: 620.602  Positive charged surface: 450.286  Negative charged surface: 170.317  Volume: 359.125
  Hydrophobic surface: 553.7  Hydrophilic surface: 66.902
 
 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.