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ASINEX-ZINC03460688

MMsINC code: MMs00288797

Type: Neutral
Formula: C21H23NO3
SMILES:   O(CCCCOc1c2nc(ccc2ccc1)C)c1ccccc1OC
InChI:   InChI=1/C21H23NO3/c1-16-12-13-17-8-7-11-20(21(17)22-16)25-15-6-5-14-24-19-10-4-3-9-18(19)23-2/h3-4,7-13H,5-6,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.63583  SlogP: 4.78982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681887  Sterimol/B1: 1.969  Sterimol/B2: 2.38299  Sterimol/B3: 2.5122
  Sterimol/B4: 8.77381  Sterimol/L: 19.4037 
 
 Surface and Volume Properties
  Accessible surface: 662.969  Positive charged surface: 452.564  Negative charged surface: 204.813  Volume: 340.5
  Hydrophobic surface: 630.237  Hydrophilic surface: 32.732
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.