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ASINEX-ZINC04985800

 MMsINC code: MMs00422836
Type: Ionized
Formula: C16H23FN5O+
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCC[NH+](C)C)CC
InChI:   InChI=1/C16H22FN5O/c1-4-15(12-5-7-13(17)8-6-12)22-11-14(19-20-22)16(23)18-9-10-21(2)3/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,23)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -1.9996  SlogP: 0.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636776  Sterimol/B1: 2.38269  Sterimol/B2: 3.58286  Sterimol/B3: 4.37399
  Sterimol/B4: 8.03039  Sterimol/L: 16.922 
 
 Surface and Volume Properties
  Accessible surface: 606.323  Positive charged surface: 419.281  Negative charged surface: 187.042  Volume: 318.5
  Hydrophobic surface: 427.052  Hydrophilic surface: 179.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00422835
ASINEX-ZINC04985800