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ENAMINE-ZINC05266034

 MMsINC code: MMs01605297
Type: Ionized
Formula: C19H27N6OS+
SMILES:   s1c2nc(nc(NCCCn3ccnc3)c2c(C)c1C)C[NH+]1CCOCC1
InChI:   InChI=1/C19H26N6OS/c1-14-15(2)27-19-17(14)18(21-4-3-6-25-7-5-20-13-25)22-16(23-19)12-24-8-10-26-11-9-24/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,21,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.532 g/mol  logS: -3.59895  SlogP: 1.95474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923564  Sterimol/B1: 3.83031  Sterimol/B2: 3.87421  Sterimol/B3: 4.09893
  Sterimol/B4: 11.5466  Sterimol/L: 15.3441 
 
 Surface and Volume Properties
  Accessible surface: 679.981  Positive charged surface: 511.303  Negative charged surface: 163.303  Volume: 380.375
  Hydrophobic surface: 566.048  Hydrophilic surface: 113.933
 
 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:


MMs01605296
ENAMINE-ZINC05266034