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ASINEX-ZINC00317004

 MMsINC code: MMs00117338
Type: Ionized
Formula: C18H19ClFN2O+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cc(F)ccc1
InChI:   InChI=1/C18H18ClFN2O/c19-16-6-4-14(5-7-16)13-21-8-10-22(11-9-21)18(23)15-2-1-3-17(20)12-15/h1-7,12H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.814 g/mol  logS: -4.24453  SlogP: 2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105374  Sterimol/B1: 2.4373  Sterimol/B2: 3.55156  Sterimol/B3: 5.05011
  Sterimol/B4: 6.31509  Sterimol/L: 16.1316 
 
 Surface and Volume Properties
  Accessible surface: 576.918  Positive charged surface: 328.042  Negative charged surface: 248.876  Volume: 315
  Hydrophobic surface: 525.046  Hydrophilic surface: 51.872
 
 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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Parent related molecule:


MMs00117337
ASINEX-ZINC00317004