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PUBCHEM-ZINC04534379

 MMsINC code: MMs03131015
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C23H21N3O5/c27-22(24-19-11-13-20(14-12-19)26(29)30)21(15-17-7-3-1-4-8-17)25-23(28)31-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -6.22386  SlogP: 4.33737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039335  Sterimol/B1: 2.48194  Sterimol/B2: 3.14595  Sterimol/B3: 3.78807
  Sterimol/B4: 10.1902  Sterimol/L: 19.9267 
 
 Surface and Volume Properties
  Accessible surface: 692.206  Positive charged surface: 358.645  Negative charged surface: 333.561  Volume: 387.75
  Hydrophobic surface: 533.671  Hydrophilic surface: 158.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.