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ENAMINE-ZINC04206136

 MMsINC code: MMs01533999
Type: Neutral
Formula: C15H17FN+
SMILES:   Fc1cc(ccc1)C([NH3+])c1ccc(cc1)CC
InChI:   InChI=1/C15H16FN/c1-2-11-6-8-12(9-7-11)15(17)13-4-3-5-14(16)10-13/h3-10,15H,2,17H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.306 g/mol  logS: -4.07743  SlogP: 2.81487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137672  Sterimol/B1: 3.41942  Sterimol/B2: 3.58904  Sterimol/B3: 4.32816
  Sterimol/B4: 4.58499  Sterimol/L: 14.4447 
 
 Surface and Volume Properties
  Accessible surface: 471.388  Positive charged surface: 300.181  Negative charged surface: 171.207  Volume: 244.125
  Hydrophobic surface: 389.799  Hydrophilic surface: 81.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01534000
ENAMINE-ZINC04206136