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CHEMDIV-ZINC05021881

 MMsINC code: MMs00979313
Type: Neutral
Formula: C26H31FN2+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCC[NH+](Cc2ccc(cc2)C)C1c1ccccc1C
InChI:   InChI=1/C26H29FN2/c1-20-8-10-22(11-9-20)18-28-16-5-17-29(19-23-12-14-24(27)15-13-23)26(28)25-7-4-3-6-21(25)2/h3-4,6-15,26H,5,16-19H2,1-2H3/p+2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.546 g/mol  logS: -6.1154  SlogP: 3.64334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158309  Sterimol/B1: 3.36953  Sterimol/B2: 3.88867  Sterimol/B3: 5.62169
  Sterimol/B4: 7.93306  Sterimol/L: 18.3044 
 
 Surface and Volume Properties
  Accessible surface: 672.046  Positive charged surface: 422.17  Negative charged surface: 249.876  Volume: 418.25
  Hydrophobic surface: 656.744  Hydrophilic surface: 15.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00979314
CHEMDIV-ZINC05021881