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ASINEX-ZINC04355377

 MMsINC code: MMs00326959
Type: Neutral
Formula: C22H35FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)C1CCCCC1)CCC
InChI:   InChI=1/C22H33FN6/c1-2-6-21(28-15-13-27(14-16-28)20-7-4-3-5-8-20)22-24-25-26-29(22)17-18-9-11-19(23)12-10-18/h9-12,20-21H,2-8,13-17H2,1H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -3.50891  SlogP: 1.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130874  Sterimol/B1: 2.23012  Sterimol/B2: 3.61099  Sterimol/B3: 6.2349
  Sterimol/B4: 10.5524  Sterimol/L: 16.0357 
 
 Surface and Volume Properties
  Accessible surface: 673.934  Positive charged surface: 467.09  Negative charged surface: 174.102  Volume: 413.75
  Hydrophobic surface: 584.745  Hydrophilic surface: 89.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00326960
ASINEX-ZINC04355377


MMs00326961
ASINEX-ZINC04355377