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ASINEX-ZINC04850241

 MMsINC code: MMs00381420
Type: Ionized
Formula: C23H30FN6+
SMILES:   Fc1ccccc1C(N1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29FN6/c1-23(2,3)30-22(25-26-27-30)21(19-11-7-8-12-20(19)24)29-15-13-28(14-16-29)17-18-9-5-4-6-10-18/h4-12,21H,13-17H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -3.76749  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11936  Sterimol/B1: 3.29525  Sterimol/B2: 4.05667  Sterimol/B3: 5.67485
  Sterimol/B4: 6.71967  Sterimol/L: 16.7868 
 
 Surface and Volume Properties
  Accessible surface: 664.088  Positive charged surface: 408.964  Negative charged surface: 221.397  Volume: 414.125
  Hydrophobic surface: 579.357  Hydrophilic surface: 84.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00381418
ASINEX-ZINC04850241