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PUBCHEM-ZINC06267378

 MMsINC code: MMs03648463
Type: Neutral
Formula: C19H28N2O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)NC(CO)C)Cc1ccccc1
InChI:   InChI=1/C19H28N2O4/c1-3-7-16(11-18(24)20-14(2)12-22)19(25)21-17(13-23)10-15-8-5-4-6-9-15/h3-6,8-9,14,16-17,22-23H,1,7,10-13H2,2H3,(H,20,24)(H,21,25)/t14-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -2.33063  SlogP: 0.78557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121034  Sterimol/B1: 3.60921  Sterimol/B2: 3.9205  Sterimol/B3: 5.31972
  Sterimol/B4: 8.53629  Sterimol/L: 16.1894 
 
 Surface and Volume Properties
  Accessible surface: 641.636  Positive charged surface: 443.113  Negative charged surface: 198.522  Volume: 353.25
  Hydrophobic surface: 434.734  Hydrophilic surface: 206.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.