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NIH-ZINC02868369

 MMsINC code: MMs02524558
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(c1ccc(cc1)C1=[N+]([O-])C2C([N+]([O-])=C1)CCCC2)c1ccccc1
InChI:   InChI=1/C20H20N2O3/c23-21-14-20(22(24)19-9-5-4-8-18(19)21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19H,4-5,8-9H2/t18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.46593  SlogP: 3.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527596  Sterimol/B1: 2.83115  Sterimol/B2: 4.06503  Sterimol/B3: 4.7797
  Sterimol/B4: 5.00056  Sterimol/L: 18.66 
 
 Surface and Volume Properties
  Accessible surface: 583.834  Positive charged surface: 341.666  Negative charged surface: 242.169  Volume: 322
  Hydrophobic surface: 529.681  Hydrophilic surface: 54.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.