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NIH-ZINC00294232

 MMsINC code: MMs02521164
Type: Tautomer
Formula: C14H20FN
SMILES:   Fc1cc(ccc1)CN1CCCCCCC1
InChI:   InChI=1/C14H20FN/c15-14-8-6-7-13(11-14)12-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.319 g/mol  logS: -3.02245  SlogP: 3.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268607  Sterimol/B1: 3.32315  Sterimol/B2: 3.93385  Sterimol/B3: 4.35956
  Sterimol/B4: 4.74619  Sterimol/L: 11.7378 
 
 Surface and Volume Properties
  Accessible surface: 432.759  Positive charged surface: 295.289  Negative charged surface: 137.471  Volume: 232.875
  Hydrophobic surface: 426.729  Hydrophilic surface: 6.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02521163
NIH-ZINC00294232