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COMGENEX-ZINC04560903

 MMsINC code: MMs01146198
Type: Neutral
Formula: C22H20N4O4
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C22H20N4O4/c27-20(13-10-16-8-11-19(12-9-16)26(28)29)25-14-4-7-18(15-25)22-23-21(24-30-22)17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-15H2/b13-10+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=110.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -6.77623  SlogP: 4.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503128  Sterimol/B1: 3.34684  Sterimol/B2: 3.90395  Sterimol/B3: 3.91224
  Sterimol/B4: 10.5178  Sterimol/L: 17.0207 
 
 Surface and Volume Properties
  Accessible surface: 692.589  Positive charged surface: 352.664  Negative charged surface: 339.926  Volume: 371.5
  Hydrophobic surface: 530.661  Hydrophilic surface: 161.928
 
 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.