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PUBCHEM-ZINC05011589

 MMsINC code: MMs03189230
Type: Neutral
Formula: C22H27N9O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nn2)cc1)CCC(OCC)=O)C
C
InChI:   InChI=1/C22H27N9O5/c1-3-35-16(32)10-9-14(21(34)36-4-2)26-20(33)12-5-7-13(8-6-12)25-11-15-27-17-18(23)28-22(24)29-19(17)31-30-15/h5-8,14,25H,3-4,9-11H2,1-2H3,(H,26,33)(H4,23,24,28,29,31)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.516 g/mol  logS: -4.74236  SlogP: 0.8625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275375  Sterimol/B1: 2.28978  Sterimol/B2: 3.50198  Sterimol/B3: 4.04564
  Sterimol/B4: 12.7408  Sterimol/L: 23.6915 
 
 Surface and Volume Properties
  Accessible surface: 861.616  Positive charged surface: 581.56  Negative charged surface: 280.056  Volume: 446.625
  Hydrophobic surface: 431.689  Hydrophilic surface: 429.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.