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CHEMBRIDGE-ZINC01926566

 MMsINC code: MMs00700155
Type: Ionized
Formula: C13H20FN2O+
SMILES:   Fc1ccccc1C[NH+]1CCNCC1CCO
InChI:   InChI=1/C13H19FN2O/c14-13-4-2-1-3-11(13)10-16-7-6-15-9-12(16)5-8-17/h1-4,12,15,17H,5-10H2/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.314 g/mol  logS: -1.44193  SlogP: -0.1688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143766  Sterimol/B1: 2.98663  Sterimol/B2: 4.25835  Sterimol/B3: 4.84952
  Sterimol/B4: 5.80372  Sterimol/L: 13.0347 
 
 Surface and Volume Properties
  Accessible surface: 463.339  Positive charged surface: 335.414  Negative charged surface: 127.925  Volume: 243.5
  Hydrophobic surface: 374.772  Hydrophilic surface: 88.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00700154
CHEMBRIDGE-ZINC01926566