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NCID-ZINC01690217

 MMsINC code: MMs02322555
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C23H21N3O5/c27-22(24-19-12-7-13-20(15-19)26(29)30)21(14-17-8-3-1-4-9-17)25-23(28)31-16-18-10-5-2-6-11-18/h1-13,15,21H,14,16H2,(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)=105.901 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: 0.0434386  Sterimol/B1: 2.4457  Sterimol/B2: 3.00625  Sterimol/B3: 3.89552
  Sterimol/B4: 10.3232  Sterimol/L: 18.2441 
 
 Surface and Volume Properties
  Accessible surface: 691.727  Positive charged surface: 359.41  Negative charged surface: 332.316  Volume: 386.625
  Hydrophobic surface: 534.127  Hydrophilic surface: 157.6
 
 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.