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NCID-ZINC05208898

 MMsINC code: MMs02449363
Type: Tautomer
Formula: C36H40N6
SMILES:   n1c2c(cccc2)c(NCCCNCCCCNCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C36H40N6/c1-5-17-31-27(13-1)35(28-14-2-6-18-32(28)41-31)39-25-11-23-37-21-9-10-22-38-24-12-26-40-36-29-15-3-7-19-33(29)42-34-20-8-4-16-30(34)36/h1-8,13-20,37-38H,9-12,21-26H2,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.758 g/mol  logS: -7.98354  SlogP: 7.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101688  Sterimol/B1: 2.48392  Sterimol/B2: 3.18785  Sterimol/B3: 3.23759
  Sterimol/B4: 9.72213  Sterimol/L: 28.4092 
 
 Surface and Volume Properties
  Accessible surface: 998.397  Positive charged surface: 665.957  Negative charged surface: 315.967  Volume: 577.375
  Hydrophobic surface: 875.819  Hydrophilic surface: 122.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02449362
NCID-ZINC05208898