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PUBCHEM-ZINC05886861

 MMsINC code: MMs03429392
Type: Neutral
Formula: C20H30ClN7
SMILES:   Clc1ccc(cc1N=NN(CC(C)C)CC(C)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C20H30ClN7/c1-6-16-18(19(22)25-20(23)24-16)14-7-8-15(21)17(9-14)26-27-28(10-12(2)3)11-13(4)5/h7-9,12-13H,6,10-11H2,1-5H3,(H4,22,23,24,25)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.962 g/mol  logS: -5.62164  SlogP: 5.13647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153649  Sterimol/B1: 2.52668  Sterimol/B2: 5.49048  Sterimol/B3: 6.82907
  Sterimol/B4: 7.63298  Sterimol/L: 16.0882 
 
 Surface and Volume Properties
  Accessible surface: 707.11  Positive charged surface: 479.122  Negative charged surface: 226.9  Volume: 403
  Hydrophobic surface: 443.673  Hydrophilic surface: 263.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.