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ASINEX-ZINC04873649

 MMsINC code: MMs00391307
Type: Ionized
Formula: C24H32FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C24H31FN6/c1-19(2)16-23(24-26-27-28-31(24)18-21-8-10-22(25)11-9-21)30-14-12-29(13-15-30)17-20-6-4-3-5-7-20/h3-11,19,23H,12-18H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -4.34528  SlogP: 2.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101818  Sterimol/B1: 2.48258  Sterimol/B2: 2.91044  Sterimol/B3: 5.25797
  Sterimol/B4: 8.83942  Sterimol/L: 18.9884 
 
 Surface and Volume Properties
  Accessible surface: 700.796  Positive charged surface: 435.114  Negative charged surface: 232.508  Volume: 432.625
  Hydrophobic surface: 606.582  Hydrophilic surface: 94.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00391305
ASINEX-ZINC04873649