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PUBCHEM-ZINC03117649

 MMsINC code: MMs02996029
Type: Neutral
Formula: C23H21N3O7
SMILES:   O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(cc1)CCC(=O)NCc1
ccc(OC)cc1
InChI:   InChI=1/C23H21N3O7/c1-32-20-7-4-17(5-8-20)15-24-23(27)11-6-16-2-9-21(10-3-16)33-22-13-18(25(28)29)12-19(14-22)26(30)31/h2-5,7-10,12-14H,6,11,15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.435 g/mol  logS: -6.65585  SlogP: 4.81927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407114  Sterimol/B1: 3.45424  Sterimol/B2: 4.12136  Sterimol/B3: 4.21325
  Sterimol/B4: 7.8753  Sterimol/L: 22.3136 
 
 Surface and Volume Properties
  Accessible surface: 758.48  Positive charged surface: 404.068  Negative charged surface: 354.412  Volume: 399.75
  Hydrophobic surface: 531.542  Hydrophilic surface: 226.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.