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PUBCHEM-ZINC00239612

 MMsINC code: MMs02644267
Type: Ionized
Formula: C17H19ClFN2+
SMILES:   Clc1ccccc1C[NH+]1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C17H18ClFN2/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.804 g/mol  logS: -4.1318  SlogP: 2.6506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728056  Sterimol/B1: 2.85579  Sterimol/B2: 3.28939  Sterimol/B3: 3.95825
  Sterimol/B4: 5.80443  Sterimol/L: 16.6613 
 
 Surface and Volume Properties
  Accessible surface: 535.446  Positive charged surface: 318.882  Negative charged surface: 216.564  Volume: 297.75
  Hydrophobic surface: 510.431  Hydrophilic surface: 25.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02644266
PUBCHEM-ZINC00239612