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COMGENEX-ZINC04807529

 MMsINC code: MMs01163616
Type: Neutral
Formula: C22H20N4O4
SMILES:   o1nc(nc1C1N(CCC1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)-c1ccc(cc1
)C
InChI:   InChI=1/C22H20N4O4/c1-15-4-9-17(10-5-15)21-23-22(30-24-21)19-3-2-14-25(19)20(27)13-8-16-6-11-18(12-7-16)26(28)29/h4-13,19H,2-3,14H2,1H3/b13-8+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=115.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -7.31412  SlogP: 4.42562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264781  Sterimol/B1: 3.12316  Sterimol/B2: 3.13034  Sterimol/B3: 3.76715
  Sterimol/B4: 8.9092  Sterimol/L: 21.5797 
 
 Surface and Volume Properties
  Accessible surface: 698.49  Positive charged surface: 363.232  Negative charged surface: 335.258  Volume: 374.625
  Hydrophobic surface: 553.629  Hydrophilic surface: 144.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.