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COMGENEX-ZINC06873730

 MMsINC code: MMs01220437
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1CCOc2c1cc(cc2)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O4/c1-26-9-8-23-22(25)13-17(18-14-24-19-5-3-2-4-16(18)19)15-6-7-20-21(12-15)28-11-10-27-20/h2-7,12,14,17,24H,8-11,13H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.799  SlogP: 3.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115144  Sterimol/B1: 2.40641  Sterimol/B2: 3.98846  Sterimol/B3: 4.52265
  Sterimol/B4: 11.5345  Sterimol/L: 17.6508 
 
 Surface and Volume Properties
  Accessible surface: 675.752  Positive charged surface: 506.303  Negative charged surface: 167.128  Volume: 368.75
  Hydrophobic surface: 578.274  Hydrophilic surface: 97.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.