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PUBCHEM-ZINC06044440

 MMsINC code: MMs03510861
Type: Neutral
Formula: C22H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1ccc(cc1)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H22N2O2/c1-15-8-10-16(11-9-15)21(24-12-4-7-20(24)22(25)26)18-13-17-5-2-3-6-19(17)23-14-18/h2-3,5-6,8-11,13-14,20-21H,4,7,12H2,1H3,(H,25,26)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -4.63491  SlogP: 4.27712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152633  Sterimol/B1: 2.40116  Sterimol/B2: 3.43749  Sterimol/B3: 4.41284
  Sterimol/B4: 10.3139  Sterimol/L: 14.792 
 
 Surface and Volume Properties
  Accessible surface: 596.343  Positive charged surface: 385.602  Negative charged surface: 205.614  Volume: 344.25
  Hydrophobic surface: 511.548  Hydrophilic surface: 84.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03510862
PUBCHEM-ZINC06044440