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PUBCHEM-ZINC00395217

MMsINC code: MMs02672935

Type: Neutral
Formula: C20H20N2O
SMILES:   OCC(CCc1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N2O/c23-13-15(18-12-22-20-8-4-2-6-17(18)20)10-9-14-11-21-19-7-3-1-5-16(14)19/h1-8,11-12,15,21-23H,9-10,13H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -3.70287  SlogP: 4.35787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188941  Sterimol/B1: 2.58801  Sterimol/B2: 2.95139  Sterimol/B3: 5.47277
  Sterimol/B4: 8.13199  Sterimol/L: 14.8084 
 
 Surface and Volume Properties
  Accessible surface: 564.295  Positive charged surface: 348.389  Negative charged surface: 208.327  Volume: 311.875
  Hydrophobic surface: 434.657  Hydrophilic surface: 129.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.