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CHEMSTAR-ZINC02526575

 MMsINC code: MMs01081582
Type: Neutral
Formula: C12H19FN+
SMILES:   Fc1ccccc1C[NH2+]CCCCC
InChI:   InChI=1/C12H18FN/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13/h4-5,7-8,14H,2-3,6,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.41103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.289 g/mol  logS: -2.95539  SlogP: 2.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345554  Sterimol/B1: 2.89956  Sterimol/B2: 3.24691  Sterimol/B3: 3.83584
  Sterimol/B4: 3.98537  Sterimol/L: 15.9769 
 
 Surface and Volume Properties
  Accessible surface: 459.443  Positive charged surface: 327.446  Negative charged surface: 131.997  Volume: 218.5
  Hydrophobic surface: 410.923  Hydrophilic surface: 48.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01081583
CHEMSTAR-ZINC02526575