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COMGENEX-ZINC04805911

 MMsINC code: MMs01163260
Type: Ionized
Formula: C19H23N6O2S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1nc2c(nc1)cccc2)CCC[NH+](C)C
InChI:   InChI=1/C19H22N6O2S/c1-24(2)9-5-10-25(13-17(26)23-19-20-8-11-28-19)18(27)16-12-21-14-6-3-4-7-15(14)22-16/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H,20,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.499 g/mol  logS: -2.42021  SlogP: 0.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377445  Sterimol/B1: 2.20172  Sterimol/B2: 4.07825  Sterimol/B3: 4.80486
  Sterimol/B4: 8.47274  Sterimol/L: 17.433 
 
 Surface and Volume Properties
  Accessible surface: 667.191  Positive charged surface: 466.799  Negative charged surface: 200.392  Volume: 379.75
  Hydrophobic surface: 484.397  Hydrophilic surface: 182.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01163259
COMGENEX-ZINC04805911