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CHEMDIV-ZINC00140489

 MMsINC code: MMs00834547
Type: Neutral
Formula: C22H21FN3+
SMILES:   Fc1ccc(cc1)C(Nc1[nH+]ccc(c1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H20FN3/c1-14-11-12-24-20(13-14)26-22(16-7-9-17(23)10-8-16)21-15(2)25-19-6-4-3-5-18(19)21/h3-13,22,25H,1-2H3,(H,24,26)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.429 g/mol  logS: -5.11806  SlogP: 5.03494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299103  Sterimol/B1: 4.76592  Sterimol/B2: 5.67197  Sterimol/B3: 5.77218
  Sterimol/B4: 6.0279  Sterimol/L: 15.1011 
 
 Surface and Volume Properties
  Accessible surface: 612.312  Positive charged surface: 370.361  Negative charged surface: 238.677  Volume: 349.375
  Hydrophobic surface: 527.772  Hydrophilic surface: 84.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00834548
CHEMDIV-ZINC00140489