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ASINEX-ZINC01330493

 MMsINC code: MMs00237291
Type: Neutral
Formula: C22H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C22H26FN5/c1-17-11-14-27(15-12-17)21(19-7-9-20(23)10-8-19)22-24-25-26-28(22)16-13-18-5-3-2-4-6-18/h2-10,17,21H,11-16H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -4.06997  SlogP: 2.82097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213271  Sterimol/B1: 2.557  Sterimol/B2: 3.94926  Sterimol/B3: 6.60043
  Sterimol/B4: 9.63669  Sterimol/L: 16.2901 
 
 Surface and Volume Properties
  Accessible surface: 649.923  Positive charged surface: 385.461  Negative charged surface: 230.739  Volume: 383.875
  Hydrophobic surface: 588.969  Hydrophilic surface: 60.954
 
 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


MMs00237292
ASINEX-ZINC01330493