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ASINEX-ZINC04866192

 MMsINC code: MMs00389753
Type: Neutral
Formula: C26H27NO3
SMILES:   O1c2c(cccc2)C(NC(=O)c2ccc(OCCCCCC)cc2)c2c1cccc2
InChI:   InChI=1/C26H27NO3/c1-2-3-4-9-18-29-20-16-14-19(15-17-20)26(28)27-25-21-10-5-7-12-23(21)30-24-13-8-6-11-22(24)25/h5-8,10-17,25H,2-4,9,18H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -7.74078  SlogP: 6.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629673  Sterimol/B1: 3.99678  Sterimol/B2: 4.99863  Sterimol/B3: 5.66793
  Sterimol/B4: 6.51164  Sterimol/L: 20.1621 
 
 Surface and Volume Properties
  Accessible surface: 733.809  Positive charged surface: 463.137  Negative charged surface: 270.671  Volume: 406.25
  Hydrophobic surface: 680.172  Hydrophilic surface: 53.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.