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ASINEX-ZINC04230533

 MMsINC code: MMs00319678
Type: Ionized
Formula: C17H25FN5O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCC(O)CC1)C(C)C
InChI:   InChI=1/C17H24FN5O/c1-12(2)16(22-9-7-15(24)8-10-22)17-19-20-21-23(17)11-13-3-5-14(18)6-4-13/h3-6,12,15-16,24H,7-11H2,1-2H3/p+1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -2.05182  SlogP: 0.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32216  Sterimol/B1: 2.36523  Sterimol/B2: 3.88813  Sterimol/B3: 5.76843
  Sterimol/B4: 9.23076  Sterimol/L: 11.3752 
 
 Surface and Volume Properties
  Accessible surface: 542.344  Positive charged surface: 329.48  Negative charged surface: 179.169  Volume: 327.5
  Hydrophobic surface: 418.187  Hydrophilic surface: 124.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00319677
ASINEX-ZINC04230533