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PUBCHEM-ZINC06022302

 MMsINC code: MMs03497559
Type: Neutral
Formula: C22H32N2O4
SMILES:   OCC1(NC(=O)C(CC=C)CC(=O)N(Cc2ccccc2)CCO)CCCC1
InChI:   InChI=1/C22H32N2O4/c1-2-8-19(21(28)23-22(17-26)11-6-7-12-22)15-20(27)24(13-14-25)16-18-9-4-3-5-10-18/h2-5,9-10,19,25-26H,1,6-8,11-17H2,(H,23,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -2.79188  SlogP: 2.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117756  Sterimol/B1: 2.42547  Sterimol/B2: 2.52311  Sterimol/B3: 5.89206
  Sterimol/B4: 9.05248  Sterimol/L: 16.2713 
 
 Surface and Volume Properties
  Accessible surface: 667.001  Positive charged surface: 479.978  Negative charged surface: 187.023  Volume: 396.375
  Hydrophobic surface: 530.939  Hydrophilic surface: 136.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.