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PUBCHEM-ZINC01626319

 MMsINC code: MMs02816697
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CCCCCCO)c1ccc(cc1)-c1cc(nc(c1)-c1ncccc1)-c1ncccc1
InChI:   InChI=1/C27H27N3O2/c31-17-7-1-2-8-18-32-23-13-11-21(12-14-23)22-19-26(24-9-3-5-15-28-24)30-27(20-22)25-10-4-6-16-29-25/h3-6,9-16,19-20,31H,1-2,7-8,17-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.41972  SlogP: 5.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042849  Sterimol/B1: 2.37387  Sterimol/B2: 2.37657  Sterimol/B3: 3.52025
  Sterimol/B4: 11.0868  Sterimol/L: 24.0208 
 
 Surface and Volume Properties
  Accessible surface: 789.356  Positive charged surface: 517.027  Negative charged surface: 261.258  Volume: 432.875
  Hydrophobic surface: 685.313  Hydrophilic surface: 104.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.