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CHEMDIV-ZINC02275020

 MMsINC code: MMs00872866
Type: Ionized
Formula: C21H28N5OS+
SMILES:   s1c2c(ncnc2NCC[NH+]2CCOCC2)c2c3c(CCCC3)c(nc12)CC
InChI:   InChI=1/C21H27N5OS/c1-2-16-14-5-3-4-6-15(14)17-18-19(28-21(17)25-16)20(24-13-23-18)22-7-8-26-9-11-27-12-10-26/h13H,2-12H2,1H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -5.46066  SlogP: 2.00761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193512  Sterimol/B1: 2.28231  Sterimol/B2: 2.37563  Sterimol/B3: 3.99547
  Sterimol/B4: 8.27938  Sterimol/L: 19.744 
 
 Surface and Volume Properties
  Accessible surface: 680.658  Positive charged surface: 543.778  Negative charged surface: 131.391  Volume: 386.75
  Hydrophobic surface: 529.659  Hydrophilic surface: 150.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00872865
CHEMDIV-ZINC02275020