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ENAMINE-ZINC05211223

 MMsINC code: MMs01597629
Type: Neutral
Formula: C20H18N4O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H18N4O5/c1-13-19(14(2)23(22-13)15-8-4-3-5-9-15)20(26)29-12-18(25)21-16-10-6-7-11-17(16)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -5.33396  SlogP: 3.19284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682142  Sterimol/B1: 2.17083  Sterimol/B2: 2.29046  Sterimol/B3: 5.88724
  Sterimol/B4: 8.05384  Sterimol/L: 19.7132 
 
 Surface and Volume Properties
  Accessible surface: 667.908  Positive charged surface: 342.23  Negative charged surface: 325.678  Volume: 355
  Hydrophobic surface: 510.694  Hydrophilic surface: 157.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.