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ASINEX-ZINC04230406

 MMsINC code: MMs00319428
Type: Neutral
Formula: C22H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+](Cc1ccccc1)CC)c1nnnn1C1CCCC1
InChI:   InChI=1/C22H26FN5/c1-2-27(16-17-8-4-3-5-9-17)21(18-12-14-19(23)15-13-18)22-24-25-26-28(22)20-10-6-7-11-20/h3-5,8-9,12-15,20-21H,2,6-7,10-11,16H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -4.02226  SlogP: 3.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133848  Sterimol/B1: 3.49589  Sterimol/B2: 4.45711  Sterimol/B3: 4.69198
  Sterimol/B4: 7.1607  Sterimol/L: 16.2477 
 
 Surface and Volume Properties
  Accessible surface: 633.204  Positive charged surface: 387.806  Negative charged surface: 212.829  Volume: 384.625
  Hydrophobic surface: 585.672  Hydrophilic surface: 47.532
 
 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


MMs00319429
ASINEX-ZINC04230406