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NANOSIN-ZINC00726697

 MMsINC code: MMs02193016
Type: Neutral
Formula: C22H19N3O5
SMILES:   o1cccc1CNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C22H19N3O5/c1-15-4-8-17(9-5-15)21(26)24-20(22(27)23-14-19-3-2-12-30-19)13-16-6-10-18(11-7-16)25(28)29/h2-13H,14H2,1H3,(H,23,27)(H,24,26)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -6.82647  SlogP: 3.84992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601719  Sterimol/B1: 3.60491  Sterimol/B2: 3.89135  Sterimol/B3: 4.64173
  Sterimol/B4: 7.20186  Sterimol/L: 18.7289 
 
 Surface and Volume Properties
  Accessible surface: 675.46  Positive charged surface: 324.399  Negative charged surface: 351.061  Volume: 370.5
  Hydrophobic surface: 517.613  Hydrophilic surface: 157.847
 
 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.