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CHEMDIV-ZINC00076536

 MMsINC code: MMs00830948
Type: Neutral
Formula: C21H19FN3+
SMILES:   Fc1cc(ccc1)C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H18FN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.402 g/mol  logS: -4.64414  SlogP: 4.72652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368696  Sterimol/B1: 2.20724  Sterimol/B2: 5.50927  Sterimol/B3: 5.679
  Sterimol/B4: 8.50057  Sterimol/L: 14.667 
 
 Surface and Volume Properties
  Accessible surface: 576.916  Positive charged surface: 339.791  Negative charged surface: 233.945  Volume: 330.75
  Hydrophobic surface: 495.568  Hydrophilic surface: 81.348
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00830949
CHEMDIV-ZINC00076536