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PUBCHEM-ZINC03010439

 MMsINC code: MMs02979503
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CC(C)C)CC
InChI:   InChI=1/C19H28N2O4/c1-5-25-19(24)17(11-13(2)3)21-18(23)16(20-14(4)22)12-15-9-7-6-8-10-15/h6-10,13,16-17H,5,11-12H2,1-4H3,(H,20,22)(H,21,23)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -4.06721  SlogP: 1.82777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120579  Sterimol/B1: 3.90204  Sterimol/B2: 4.04065  Sterimol/B3: 5.51986
  Sterimol/B4: 6.7865  Sterimol/L: 17.4457 
 
 Surface and Volume Properties
  Accessible surface: 638.955  Positive charged surface: 429.418  Negative charged surface: 209.537  Volume: 352
  Hydrophobic surface: 497.556  Hydrophilic surface: 141.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.