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ASINEX-ZINC04873762

 MMsINC code: MMs00391382
Type: Neutral
Formula: C21H26ClFN6+2
SMILES:   Clc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H24ClFN6/c1-2-27-11-13-28(14-12-27)20(18-5-3-4-6-19(18)22)21-24-25-26-29(21)15-16-7-9-17(23)10-8-16/h3-10,20H,2,11-15H2,1H3/p+2/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.932 g/mol  logS: -3.82297  SlogP: 0.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126628  Sterimol/B1: 3.206  Sterimol/B2: 5.11834  Sterimol/B3: 5.61014
  Sterimol/B4: 5.70502  Sterimol/L: 16.9994 
 
 Surface and Volume Properties
  Accessible surface: 620.843  Positive charged surface: 389.742  Negative charged surface: 198.129  Volume: 397.375
  Hydrophobic surface: 528.605  Hydrophilic surface: 92.238
 
 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


MMs00391384
ASINEX-ZINC04873762


MMs00391383
ASINEX-ZINC04873762