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IBS-ZINC05207756

 MMsINC code: MMs01930654
Type: Tautomer
Formula: C24H27N7
SMILES:   [nH]1c2c(nc1-c1c3nc4c(nc3n(CCCN(CC)CC)c1N)cccc4)cccc2
InChI:   InChI=1/C24H27N7/c1-3-30(4-2)14-9-15-31-22(25)20(23-27-17-11-6-7-12-18(17)28-23)21-24(31)29-19-13-8-5-10-16(19)26-21/h5-8,10-13H,3-4,9,14-15,25H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.529 g/mol  logS: -6.43799  SlogP: 4.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630828  Sterimol/B1: 2.06322  Sterimol/B2: 6.08205  Sterimol/B3: 6.13066
  Sterimol/B4: 8.59456  Sterimol/L: 17.974 
 
 Surface and Volume Properties
  Accessible surface: 734.152  Positive charged surface: 492.756  Negative charged surface: 241.396  Volume: 412.25
  Hydrophobic surface: 590.996  Hydrophilic surface: 143.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs01930653
IBS-ZINC05207756