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ASINEX-ZINC00241200

 MMsINC code: MMs00097240
Type: Neutral
Formula: C18H18FN2+
SMILES:   Fc1cc(ccc1)C[NH+]1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C18H17FN2/c19-14-5-3-4-13(10-14)11-21-9-8-16-15-6-1-2-7-17(15)20-18(16)12-21/h1-7,10,20H,8-9,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.354 g/mol  logS: -3.92151  SlogP: 2.98097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824891  Sterimol/B1: 3.66016  Sterimol/B2: 4.12166  Sterimol/B3: 4.45833
  Sterimol/B4: 4.82864  Sterimol/L: 15.3971 
 
 Surface and Volume Properties
  Accessible surface: 514.432  Positive charged surface: 324.788  Negative charged surface: 184.014  Volume: 280.875
  Hydrophobic surface: 466.65  Hydrophilic surface: 47.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00097241
ASINEX-ZINC00241200