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COMGENEX-ZINC04797034

 MMsINC code: MMs01162357
Type: Neutral
Formula: C21H20N4O5
SMILES:   O1CCN(CC1)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H20N4O5/c1-29-18-4-2-3-15(13-18)19-14-20(21(26)23-9-11-30-12-10-23)24(22-19)16-5-7-17(8-6-16)25(27)28/h2-8,13-14H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -5.25912  SlogP: 2.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375841  Sterimol/B1: 2.96069  Sterimol/B2: 3.62669  Sterimol/B3: 6.71609
  Sterimol/B4: 7.61976  Sterimol/L: 16.5184 
 
 Surface and Volume Properties
  Accessible surface: 664.166  Positive charged surface: 407.268  Negative charged surface: 256.898  Volume: 366.125
  Hydrophobic surface: 519.864  Hydrophilic surface: 144.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.