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ASINEX-ZINC04847761

 MMsINC code: MMs00377898
Type: Neutral
Formula: C24H23FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C24H22FN5/c25-22-12-10-20(11-13-22)23(29-15-14-19-8-4-5-9-21(19)17-29)24-26-27-28-30(24)16-18-6-2-1-3-7-18/h1-13,23H,14-17H2/p+1/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.481 g/mol  logS: -4.6909  SlogP: 3.21937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250774  Sterimol/B1: 2.18437  Sterimol/B2: 3.12859  Sterimol/B3: 7.22177
  Sterimol/B4: 9.72414  Sterimol/L: 14.7364 
 
 Surface and Volume Properties
  Accessible surface: 630.025  Positive charged surface: 341.966  Negative charged surface: 255.883  Volume: 393
  Hydrophobic surface: 580.961  Hydrophilic surface: 49.064
 
 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


MMs00377899
ASINEX-ZINC04847761