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ASINEX-ZINC00317004

 MMsINC code: MMs00117337
Type: Neutral
Formula: C18H18ClFN2O
SMILES:   Clc1ccc(cc1)CN1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.806 g/mol  logS: -4.26892  SlogP: 3.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870442  Sterimol/B1: 2.33569  Sterimol/B2: 3.44294  Sterimol/B3: 4.39739
  Sterimol/B4: 6.98336  Sterimol/L: 15.7662 
 
 Surface and Volume Properties
  Accessible surface: 564.338  Positive charged surface: 312.31  Negative charged surface: 252.028  Volume: 304.125
  Hydrophobic surface: 523.848  Hydrophilic surface: 40.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00117338
ASINEX-ZINC00317004