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ASINEX-ZINC04850043

 MMsINC code: MMs00380979
Type: Neutral
Formula: C26H38N6+2
SMILES:   [NH+]1(CC[NH+](CC1)C(C(C)C)c1nnnn1C(C)(C)C)C(c1ccccc1)c1cccc
c1
InChI:   InChI=1/C26H36N6/c1-20(2)23(25-27-28-29-32(25)26(3,4)5)30-16-18-31(19-17-30)24(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-24H,16-19H2,1-5H3/p+2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.632 g/mol  logS: -4.17887  SlogP: 2.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138531  Sterimol/B1: 2.83496  Sterimol/B2: 3.74111  Sterimol/B3: 5.65689
  Sterimol/B4: 9.03992  Sterimol/L: 15.8058 
 
 Surface and Volume Properties
  Accessible surface: 729.405  Positive charged surface: 464.627  Negative charged surface: 232.408  Volume: 469.875
  Hydrophobic surface: 616.523  Hydrophilic surface: 112.882
 
 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


MMs00380981
ASINEX-ZINC04850043


MMs00380980
ASINEX-ZINC04850043