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CHEMDIV-ZINC01275150

 MMsINC code: MMs00865029
Type: Neutral
Formula: C22H26N6S+2
SMILES:   s1c2CCCCc2c2c1ncnc2N1CC[NH+](CC1)Cc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C22H24N6S/c1-4-8-18-15(5-1)20-21(23-14-24-22(20)29-18)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h2-3,6-7,14H,1,4-5,8-13H2,(H,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.558 g/mol  logS: -5.89752  SlogP: 2.03694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064883  Sterimol/B1: 2.73475  Sterimol/B2: 4.57509  Sterimol/B3: 5.3926
  Sterimol/B4: 6.86478  Sterimol/L: 19.222 
 
 Surface and Volume Properties
  Accessible surface: 673.883  Positive charged surface: 497.402  Negative charged surface: 171.725  Volume: 391.375
  Hydrophobic surface: 508.678  Hydrophilic surface: 165.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs00865031
CHEMDIV-ZINC01275150


MMs00865030
CHEMDIV-ZINC01275150