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COMGENEX-ZINC04424831

 MMsINC code: MMs01139170
Type: Neutral
Formula: C21H20N4O5
SMILES:   O1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H20N4O5/c1-29-18-8-2-15(3-9-18)19-14-20(21(26)23-10-12-30-13-11-23)24(22-19)16-4-6-17(7-5-16)25(27)28/h2-9,14H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=163.452 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: 0.0353305  Sterimol/B1: 3.28583  Sterimol/B2: 3.3498  Sterimol/B3: 6.48744
  Sterimol/B4: 7.06524  Sterimol/L: 18.6367 
 
 Surface and Volume Properties
  Accessible surface: 656.131  Positive charged surface: 400.362  Negative charged surface: 255.769  Volume: 367.25
  Hydrophobic surface: 512.187  Hydrophilic surface: 143.944
 
 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.