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PUBCHEM-ZINC03065889

 MMsINC code: MMs02988644
Type: Neutral
Formula: C23H21N3O6
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCO)-c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C23H21N3O6/c1-15-2-4-17(5-3-15)22(28)25-20(23(29)24-12-13-27)14-19-10-11-21(32-19)16-6-8-18(9-7-16)26(30)31/h2-11,14,27H,12-13H2,1H3,(H,24,29)(H,25,28)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.436 g/mol  logS: -7.25121  SlogP: 3.04262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436272  Sterimol/B1: 3.19609  Sterimol/B2: 4.81262  Sterimol/B3: 5.19377
  Sterimol/B4: 5.87254  Sterimol/L: 21.4512 
 
 Surface and Volume Properties
  Accessible surface: 709.262  Positive charged surface: 381.838  Negative charged surface: 327.424  Volume: 400.5
  Hydrophobic surface: 516.921  Hydrophilic surface: 192.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.