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ASINEX-ZINC04230617

 MMsINC code: MMs00319829
Type: Neutral
Formula: C18H27FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC(CCC1)C)C(C)C
InChI:   InChI=1/C18H26FN5/c1-13(2)17(23-10-4-5-14(3)11-23)18-20-21-22-24(18)12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,4-5,10-12H2,1-3H3/p+1/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.447 g/mol  logS: -2.6579  SlogP: 2.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356076  Sterimol/B1: 2.8623  Sterimol/B2: 4.07512  Sterimol/B3: 5.34264
  Sterimol/B4: 7.36193  Sterimol/L: 11.9485 
 
 Surface and Volume Properties
  Accessible surface: 554.086  Positive charged surface: 343.826  Negative charged surface: 177.402  Volume: 340.125
  Hydrophobic surface: 463.84  Hydrophilic surface: 90.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00319830
ASINEX-ZINC04230617