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ASINEX-ZINC00712636

 MMsINC code: MMs00151992
Type: Neutral
Formula: C23H18N2O3
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C23H18N2O3/c26-23(24-14-6-5-7-15(12-14)25(27)28)21-13-20-16-8-1-3-10-18(16)22(21)19-11-4-2-9-17(19)20/h1-12,20-22H,13H2,(H,24,26)/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -6.30156  SlogP: 4.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161538  Sterimol/B1: 2.56483  Sterimol/B2: 3.09665  Sterimol/B3: 5.5006
  Sterimol/B4: 7.13705  Sterimol/L: 17.1867 
 
 Surface and Volume Properties
  Accessible surface: 605.764  Positive charged surface: 318.86  Negative charged surface: 286.904  Volume: 343.125
  Hydrophobic surface: 501.882  Hydrophilic surface: 103.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.