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IFLAB-ZINC04315275

 MMsINC code: MMs02039355
Type: Ionized
Formula: C19H20ClFN3+
SMILES:   Clc1cccc(F)c1C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H19ClFN3/c20-15-4-3-5-16(21)14(15)12-24-10-8-13(9-11-24)19-22-17-6-1-2-7-18(17)23-19/h1-7,13H,8-12H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.841 g/mol  logS: -4.76904  SlogP: 3.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577131  Sterimol/B1: 3.18748  Sterimol/B2: 3.56291  Sterimol/B3: 3.67689
  Sterimol/B4: 5.70975  Sterimol/L: 18.0469 
 
 Surface and Volume Properties
  Accessible surface: 590.324  Positive charged surface: 342.62  Negative charged surface: 247.704  Volume: 324.625
  Hydrophobic surface: 535.822  Hydrophilic surface: 54.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02039353
IFLAB-ZINC04315275