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ASINEX-ZINC04501803

 MMsINC code: MMs00343895
Type: Neutral
Formula: C14H21FN+
SMILES:   Fc1ccc(cc1)C[NH2+]CC1CCCCC1
InChI:   InChI=1/C14H20FN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h6-9,12,16H,1-5,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.327 g/mol  logS: -3.57034  SlogP: 2.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825754  Sterimol/B1: 2.39673  Sterimol/B2: 3.60453  Sterimol/B3: 4.32488
  Sterimol/B4: 4.72266  Sterimol/L: 14.8302 
 
 Surface and Volume Properties
  Accessible surface: 472.922  Positive charged surface: 343.881  Negative charged surface: 129.04  Volume: 239.875
  Hydrophobic surface: 449.044  Hydrophilic surface: 23.878
 
 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


MMs00343896
ASINEX-ZINC04501803