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PUBCHEM-ZINC05454155

 MMsINC code: MMs03273774
Type: Neutral
Formula: C22H26N2O4
SMILES:   O=C1Nc2c(N(C1)C(=O)COC(=O)CC13CC4CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C22H26N2O4/c25-19-12-24(18-4-2-1-3-17(18)23-19)20(26)13-28-21(27)11-22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-16H,5-13H2,(H,23,25)/t14-,15+,16-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -6.78007  SlogP: 3.1214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425301  Sterimol/B1: 3.36002  Sterimol/B2: 3.63825  Sterimol/B3: 4.09759
  Sterimol/B4: 6.73773  Sterimol/L: 18.5907 
 
 Surface and Volume Properties
  Accessible surface: 628.369  Positive charged surface: 438.833  Negative charged surface: 189.536  Volume: 357.875
  Hydrophobic surface: 497.979  Hydrophilic surface: 130.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.