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ASINEX-ZINC04953088

 MMsINC code: MMs00412061
Type: Ionized
Formula: C20H25F3N5O+
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C20H24F3N5O/c1-13-3-5-14(6-4-13)15-11-17(20(21,22)23)28-18(24-15)12-16(25-28)19(29)27-9-7-26(2)8-10-27/h3-6,12,15,17,24H,7-11H2,1-2H3/p+1/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -3.71347  SlogP: 2.43322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138976  Sterimol/B1: 2.27836  Sterimol/B2: 3.65158  Sterimol/B3: 6.19394
  Sterimol/B4: 6.73155  Sterimol/L: 16.8076 
 
 Surface and Volume Properties
  Accessible surface: 634.444  Positive charged surface: 432.622  Negative charged surface: 201.822  Volume: 370.25
  Hydrophobic surface: 454.341  Hydrophilic surface: 180.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00412060
ASINEX-ZINC04953088