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CHEMBLOCK-ZINC00099163

 MMsINC code: MMs00497470
Type: Neutral
Formula: C17H18FN2+
SMILES:   Fc1ccc(cc1)Cn1c2c([nH+]c1CCC)cccc2
InChI:   InChI=1/C17H17FN2/c1-2-5-17-19-15-6-3-4-7-16(15)20(17)12-13-8-10-14(18)11-9-13/h3-4,6-11H,2,5,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.343 g/mol  logS: -4.44636  SlogP: 3.86167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153737  Sterimol/B1: 2.30162  Sterimol/B2: 3.39506  Sterimol/B3: 3.53773
  Sterimol/B4: 9.15166  Sterimol/L: 13.2304 
 
 Surface and Volume Properties
  Accessible surface: 509.901  Positive charged surface: 313.277  Negative charged surface: 196.623  Volume: 275.875
  Hydrophobic surface: 445.055  Hydrophilic surface: 64.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00497471
CHEMBLOCK-ZINC00099163