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ENAMINE-ZINC03356521

 MMsINC code: MMs01393015
Type: Neutral
Formula: C21H22N4O3
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C21H22N4O3/c1-14-16(11-8-12-17(14)25(27)28)20(26)22-19-13-18(21(2,3)4)23-24(19)15-9-6-5-7-10-15/h5-13H,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -5.68944  SlogP: 4.63872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444356  Sterimol/B1: 2.81671  Sterimol/B2: 3.55642  Sterimol/B3: 3.58768
  Sterimol/B4: 10.3801  Sterimol/L: 16.5369 
 
 Surface and Volume Properties
  Accessible surface: 637.841  Positive charged surface: 338.684  Negative charged surface: 299.157  Volume: 359.875
  Hydrophobic surface: 495.271  Hydrophilic surface: 142.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.