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PUBCHEM-ZINC04691602

 MMsINC code: MMs03158007
Type: Neutral
Formula: C22H24N2O2
SMILES:   O=C1N(CCCOC(C)C)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O2/c1-15(2)26-13-7-12-24-21(17-9-3-4-10-18(17)22(24)25)19-14-23-20-11-6-5-8-16(19)20/h3-6,8-11,14-15,21,23H,7,12-13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.60405  SlogP: 4.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106493  Sterimol/B1: 3.4567  Sterimol/B2: 4.82335  Sterimol/B3: 5.00227
  Sterimol/B4: 8.07685  Sterimol/L: 15.9896 
 
 Surface and Volume Properties
  Accessible surface: 643.428  Positive charged surface: 399.888  Negative charged surface: 240.316  Volume: 354.25
  Hydrophobic surface: 519.914  Hydrophilic surface: 123.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.