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NANOSIN-ZINC01512854

 MMsINC code: MMs02197528
Type: Neutral
Formula: C22H19N3O5
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC)-c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C22H19N3O5/c1-14-3-5-16(6-4-14)21(26)24-19(22(27)23-2)13-18-11-12-20(30-18)15-7-9-17(10-8-15)25(28)29/h3-13H,1-2H3,(H,23,27)(H,24,26)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -7.45375  SlogP: 3.68012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00828996  Sterimol/B1: 2.98167  Sterimol/B2: 3.15444  Sterimol/B3: 4.75451
  Sterimol/B4: 6.15385  Sterimol/L: 21.4466 
 
 Surface and Volume Properties
  Accessible surface: 666.52  Positive charged surface: 347.795  Negative charged surface: 318.725  Volume: 373
  Hydrophobic surface: 512.652  Hydrophilic surface: 153.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.