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KEYORGANICS-ZINC01392193

 MMsINC code: MMs02100509
Type: Neutral
Formula: C16H18ClFN3+
SMILES:   Clc1ncc(cc1)C[NH+]1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C16H17ClFN3/c17-16-6-1-13(11-19-16)12-20-7-9-21(10-8-20)15-4-2-14(18)3-5-15/h1-6,11H,7-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.792 g/mol  logS: -3.18492  SlogP: 2.0456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681895  Sterimol/B1: 2.88953  Sterimol/B2: 3.13444  Sterimol/B3: 4.15947
  Sterimol/B4: 5.04826  Sterimol/L: 17.7682 
 
 Surface and Volume Properties
  Accessible surface: 543.277  Positive charged surface: 324.916  Negative charged surface: 218.361  Volume: 290.625
  Hydrophobic surface: 487.249  Hydrophilic surface: 56.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02100510
KEYORGANICS-ZINC01392193