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PUBCHEM-ZINC06692281

 MMsINC code: MMs03839918
Type: Neutral
Formula: C20H28N2O4
SMILES:   OCC1N(CCC1)C(=O)CC(CC=C)C(=O)NC(CO)c1ccccc1
InChI:   InChI=1/C20H28N2O4/c1-2-7-16(12-19(25)22-11-6-10-17(22)13-23)20(26)21-18(14-24)15-8-4-3-5-9-15/h2-5,8-9,16-18,23-24H,1,6-7,10-14H2,(H,21,26)/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -2.38834  SlogP: 1.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960675  Sterimol/B1: 2.30018  Sterimol/B2: 2.7316  Sterimol/B3: 5.34807
  Sterimol/B4: 9.87185  Sterimol/L: 16.822 
 
 Surface and Volume Properties
  Accessible surface: 658.288  Positive charged surface: 464.748  Negative charged surface: 193.54  Volume: 363.125
  Hydrophobic surface: 494.633  Hydrophilic surface: 163.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.