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PUBCHEM-ZINC01530452

 MMsINC code: MMs02813333
Type: Neutral
Formula: C18H22N2O3
SMILES:   O1CCN=C1c1ccc(OCCCCCc2onc(c2)C)cc1
InChI:   InChI=1/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -3.60794  SlogP: 3.55159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152518  Sterimol/B1: 2.5066  Sterimol/B2: 3.84429  Sterimol/B3: 3.93418
  Sterimol/B4: 4.0041  Sterimol/L: 22.5383 
 
 Surface and Volume Properties
  Accessible surface: 628.552  Positive charged surface: 440.691  Negative charged surface: 187.862  Volume: 314.25
  Hydrophobic surface: 565.864  Hydrophilic surface: 62.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.