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ASINEX-ZINC00178116

 MMsINC code: MMs00085420
Type: Ionized
Formula: C17H24FN2O3+
SMILES:   Fc1cc(NC(=O)CC[NH+]2CC(CCC2)C(OCC)=O)ccc1
InChI:   InChI=1/C17H23FN2O3/c1-2-23-17(22)13-5-4-9-20(12-13)10-8-16(21)19-15-7-3-6-14(18)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3,(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)=17.4596 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: 0.0338506  Sterimol/B1: 2.54659  Sterimol/B2: 3.20507  Sterimol/B3: 4.5884
  Sterimol/B4: 5.42773  Sterimol/L: 20.9013 
 
 Surface and Volume Properties
  Accessible surface: 614.38  Positive charged surface: 423.972  Negative charged surface: 190.408  Volume: 317.875
  Hydrophobic surface: 497.613  Hydrophilic surface: 116.767
 
 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:


MMs00085419
ASINEX-ZINC00178116