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COMGENEX-ZINC04754330

 MMsINC code: MMs01158067
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1cc(NC(=O)N2CC3=C(N=C(NC3=O)c3ccccc3)CC2)cc(OC)c1
InChI:   InChI=1/C22H22N4O4/c1-29-16-10-15(11-17(12-16)30-2)23-22(28)26-9-8-19-18(13-26)21(27)25-20(24-19)14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.60607  SlogP: 2.7721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373163  Sterimol/B1: 2.44224  Sterimol/B2: 3.3096  Sterimol/B3: 4.59968
  Sterimol/B4: 6.94917  Sterimol/L: 20.7401 
 
 Surface and Volume Properties
  Accessible surface: 689.326  Positive charged surface: 478.83  Negative charged surface: 210.496  Volume: 376.375
  Hydrophobic surface: 556.373  Hydrophilic surface: 132.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.