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COMGENEX-ZINC06740547

 MMsINC code: MMs01199387
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O2/c1-15(2)13-24-22(25)12-19(16-8-10-17(26-3)11-9-16)20-14-23-21-7-5-4-6-18(20)21/h4-11,14-15,19,23H,12-13H2,1-3H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.18789  SlogP: 4.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11497  Sterimol/B1: 2.22354  Sterimol/B2: 3.76927  Sterimol/B3: 4.74906
  Sterimol/B4: 10.7763  Sterimol/L: 17.5912 
 
 Surface and Volume Properties
  Accessible surface: 654.089  Positive charged surface: 443.476  Negative charged surface: 207.912  Volume: 363.125
  Hydrophobic surface: 537.853  Hydrophilic surface: 116.236
 
 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.