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COMGENEX-ZINC06739591

 MMsINC code: MMs01198466
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O4/c1-26-10-4-9-23-22(25)12-17(15-7-8-20-21(11-15)28-14-27-20)18-13-24-19-6-3-2-5-16(18)19/h2-3,5-8,11,13,17,24H,4,9-10,12,14H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.70627  SlogP: 3.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862153  Sterimol/B1: 3.5867  Sterimol/B2: 3.96941  Sterimol/B3: 4.43706
  Sterimol/B4: 8.79024  Sterimol/L: 19.621 
 
 Surface and Volume Properties
  Accessible surface: 676.827  Positive charged surface: 491.535  Negative charged surface: 183.467  Volume: 366.5
  Hydrophobic surface: 540.687  Hydrophilic surface: 136.14
 
 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.