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CHEMDIV-ZINC02926863

 MMsINC code: MMs00892614
Type: Ionized
Formula: C22H28N5O2S+
SMILES:   s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C22H27N5O2S/c1-16-18-20(26(2)17-7-4-3-5-8-17)24-15-25-22(18)30-19(16)21(28)23-9-6-10-27-11-13-29-14-12-27/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -5.44147  SlogP: 1.80262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818698  Sterimol/B1: 3.82577  Sterimol/B2: 4.72575  Sterimol/B3: 5.24332
  Sterimol/B4: 7.14472  Sterimol/L: 19.2371 
 
 Surface and Volume Properties
  Accessible surface: 712.374  Positive charged surface: 528.587  Negative charged surface: 181.478  Volume: 414.5
  Hydrophobic surface: 572.712  Hydrophilic surface: 139.662
 
 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:


MMs00892613
CHEMDIV-ZINC02926863