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ASINEX-ZINC00254318

 MMsINC code: MMs00100269
Type: Ionized
Formula: C17H24FN2O3+
SMILES:   Fc1ccccc1NC(=O)CC[NH+]1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C17H23FN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.388 g/mol  logS: -2.68161  SlogP: 1.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031607  Sterimol/B1: 2.54568  Sterimol/B2: 3.31279  Sterimol/B3: 4.54213
  Sterimol/B4: 5.27939  Sterimol/L: 20.9804 
 
 Surface and Volume Properties
  Accessible surface: 609.665  Positive charged surface: 426.632  Negative charged surface: 183.033  Volume: 318.5
  Hydrophobic surface: 495.868  Hydrophilic surface: 113.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00100268
ASINEX-ZINC00254318