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PUBCHEM-ZINC02864629

 MMsINC code: MMs02946030
Type: Neutral
Formula: C19H21N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC
InChI:   InChI=1/C19H21N3O5/c1-2-20-18(23)17(12-14-8-10-16(11-9-14)22(25)26)21-19(24)27-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -4.72721  SlogP: 2.83477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606762  Sterimol/B1: 2.47461  Sterimol/B2: 3.2305  Sterimol/B3: 3.81403
  Sterimol/B4: 11.6826  Sterimol/L: 16.995 
 
 Surface and Volume Properties
  Accessible surface: 674.116  Positive charged surface: 369.072  Negative charged surface: 305.044  Volume: 347.75
  Hydrophobic surface: 486.642  Hydrophilic surface: 187.474
 
 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.