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ASINEX-ZINC04875065

 MMsINC code: MMs00392025
Type: Ionized
Formula: C24H32FN6+
SMILES:   Fc1ccc(cc1)C(N1CC[NH+](CC1)Cc1ccccc1)c1nnnn1CCC(C)C
InChI:   InChI=1/C24H31FN6/c1-19(2)12-13-31-24(26-27-28-31)23(21-8-10-22(25)11-9-21)30-16-14-29(15-17-30)18-20-6-4-3-5-7-20/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)=87.0223 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: 0.105297  Sterimol/B1: 3.91408  Sterimol/B2: 5.21273  Sterimol/B3: 5.46777
  Sterimol/B4: 5.73236  Sterimol/L: 18.5209 
 
 Surface and Volume Properties
  Accessible surface: 720.342  Positive charged surface: 457.87  Negative charged surface: 227.764  Volume: 433.5
  Hydrophobic surface: 628.634  Hydrophilic surface: 91.708
 
 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:


MMs00392023
ASINEX-ZINC04875065