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ASINEX-ZINC04847765

 MMsINC code: MMs00377906
Type: Neutral
Formula: C25H25FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C25H24FN5/c26-23-12-10-21(11-13-23)24(30-16-15-20-8-4-5-9-22(20)18-30)25-27-28-29-31(25)17-14-19-6-2-1-3-7-19/h1-13,24H,14-18H2/p+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=65.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.508 g/mol  logS: -4.75237  SlogP: 3.41374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21822  Sterimol/B1: 2.70732  Sterimol/B2: 3.41445  Sterimol/B3: 8.3152
  Sterimol/B4: 8.60031  Sterimol/L: 17.5934 
 
 Surface and Volume Properties
  Accessible surface: 681.714  Positive charged surface: 366.901  Negative charged surface: 282.033  Volume: 411.125
  Hydrophobic surface: 640.381  Hydrophilic surface: 41.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00377907
ASINEX-ZINC04847765