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CHEMBRIDGE-ZINC03878821

 MMsINC code: MMs00756015
Type: Neutral
Formula: C22H22N3O5P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H22N3O5P/c26-25(27)20-13-11-19(12-14-20)23-15-17-24(18-16-23)31(28,29-21-7-3-1-4-8-21)30-22-9-5-2-6-10-22/h1-14H,15-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.408 g/mol  logS: -5.44923  SlogP: 3.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094841  Sterimol/B1: 2.24142  Sterimol/B2: 2.33281  Sterimol/B3: 4.91108
  Sterimol/B4: 11.6843  Sterimol/L: 17.0783 
 
 Surface and Volume Properties
  Accessible surface: 665.574  Positive charged surface: 352.307  Negative charged surface: 313.268  Volume: 391.875
  Hydrophobic surface: 543.279  Hydrophilic surface: 122.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.