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PUBCHEM-ZINC04116954

 MMsINC code: MMs03092728
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(C)c1ccc(NC(=O)CC(NCc2ncccc2)C(O)=O)cc1
InChI:   InChI=1/C17H19N3O4/c1-24-14-7-5-12(6-8-14)20-16(21)10-15(17(22)23)19-11-13-4-2-3-9-18-13/h2-9,15,19H,10-11H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -1.94473  SlogP: 1.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583858  Sterimol/B1: 3.66892  Sterimol/B2: 4.00035  Sterimol/B3: 4.65266
  Sterimol/B4: 7.87184  Sterimol/L: 16.8183 
 
 Surface and Volume Properties
  Accessible surface: 602.452  Positive charged surface: 414.996  Negative charged surface: 187.457  Volume: 309.375
  Hydrophobic surface: 452.437  Hydrophilic surface: 150.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.