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COMGENEX-ZINC06837014

 MMsINC code: MMs01215441
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O2/c1-3-4-12-23-22(25)14-19(16-8-7-9-17(13-16)26-2)20-15-24-21-11-6-5-10-18(20)21/h5-11,13,15,19,24H,3-4,12,14H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.50134  SlogP: 4.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118381  Sterimol/B1: 3.36534  Sterimol/B2: 4.32806  Sterimol/B3: 4.61683
  Sterimol/B4: 9.37628  Sterimol/L: 18.047 
 
 Surface and Volume Properties
  Accessible surface: 666.664  Positive charged surface: 460.407  Negative charged surface: 202.32  Volume: 362.875
  Hydrophobic surface: 557.847  Hydrophilic surface: 108.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.