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CHEMDIV-ZINC04678529

 MMsINC code: MMs00941749
Type: Neutral
Formula: C18H18F2N3+
SMILES:   Fc1cc(F)ccc1CNc1[nH+]cc(n1C)-c1ccc(cc1)C
InChI:   InChI=1/C18H17F2N3/c1-12-3-5-13(6-4-12)17-11-22-18(23(17)2)21-10-14-7-8-15(19)9-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.359 g/mol  logS: -5.48388  SlogP: 4.33052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518538  Sterimol/B1: 2.98142  Sterimol/B2: 3.68033  Sterimol/B3: 3.8362
  Sterimol/B4: 4.92354  Sterimol/L: 18.5809 
 
 Surface and Volume Properties
  Accessible surface: 573.25  Positive charged surface: 372.208  Negative charged surface: 201.042  Volume: 301.75
  Hydrophobic surface: 492.023  Hydrophilic surface: 81.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00941750
CHEMDIV-ZINC04678529