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ASINEX-ZINC04322220

 MMsINC code: MMs00325912
Type: Neutral
Formula: C23H18N2O3
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C23H18N2O3/c26-23(24-20-11-5-6-12-21(20)25(27)28)19-13-18-14-7-1-3-9-16(14)22(19)17-10-4-2-8-15(17)18/h1-12,18-19,22H,13H2,(H,24,26)/t18-,19-,22+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.848 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: 0.122247  Sterimol/B1: 3.70025  Sterimol/B2: 3.91425  Sterimol/B3: 4.34479
  Sterimol/B4: 7.6714  Sterimol/L: 15.9621 
 
 Surface and Volume Properties
  Accessible surface: 595.41  Positive charged surface: 314.595  Negative charged surface: 280.816  Volume: 341.5
  Hydrophobic surface: 506.069  Hydrophilic surface: 89.341
 
 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.