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PUBCHEM-ZINC04676119

 MMsINC code: MMs03152815
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)Nc1ncccc1
InChI:   InChI=1/C19H21N3O4/c1-13(2)17(22-18(24)14-8-4-3-5-9-14)19(25)26-12-16(23)21-15-10-6-7-11-20-15/h3-11,13,17H,12H2,1-2H3,(H,22,24)(H,20,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.71948  SlogP: 2.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210165  Sterimol/B1: 2.27662  Sterimol/B2: 2.65173  Sterimol/B3: 3.7317
  Sterimol/B4: 7.09781  Sterimol/L: 20.6366 
 
 Surface and Volume Properties
  Accessible surface: 633.36  Positive charged surface: 402.544  Negative charged surface: 230.816  Volume: 338.5
  Hydrophobic surface: 486.773  Hydrophilic surface: 146.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.