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ENAMINE-ZINC06932196

 MMsINC code: MMs01712753
Type: Neutral
Formula: C20H22N6OS
SMILES:   s1c(\C=N\Nc2nc(cc(n2)C)C)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C20H22N6OS/c1-14-12-15(2)23-19(22-14)25-21-13-17-18(16-6-4-3-5-7-16)24-20(28-17)26-8-10-27-11-9-26/h3-7,12-13H,8-11H2,1-2H3,(H,22,23,25)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.503 g/mol  logS: -5.37665  SlogP: 3.49954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226231  Sterimol/B1: 2.99945  Sterimol/B2: 3.01903  Sterimol/B3: 3.13061
  Sterimol/B4: 11.634  Sterimol/L: 18.0472 
 
 Surface and Volume Properties
  Accessible surface: 701.733  Positive charged surface: 473.949  Negative charged surface: 227.783  Volume: 372.5
  Hydrophobic surface: 589.895  Hydrophilic surface: 111.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.