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PUBCHEM-ZINC02223223

 MMsINC code: MMs02884292
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CCCCC)c1ccccc1Cn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3
InChI:   InChI=1/C27H27N3O2/c1-3-4-9-16-32-25-13-8-5-10-19(25)18-30-24-15-14-20(31-2)17-21(24)26-27(30)29-23-12-7-6-11-22(23)28-26/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.82117  SlogP: 6.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100033  Sterimol/B1: 2.54311  Sterimol/B2: 7.17743  Sterimol/B3: 7.26785
  Sterimol/B4: 8.26765  Sterimol/L: 18.5319 
 
 Surface and Volume Properties
  Accessible surface: 765.942  Positive charged surface: 520.497  Negative charged surface: 240.865  Volume: 425.875
  Hydrophobic surface: 686.077  Hydrophilic surface: 79.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.