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CHEMBRIDGE-ZINC02901911

 MMsINC code: MMs00739299
Type: Neutral
Formula: C22H26N4O4
SMILES:   O(C(C)C)c1ccccc1\C=N\NC(=O)C(=O)N\N=C\c1ccccc1OC(C)C
InChI:   InChI=1/C22H26N4O4/c1-15(2)29-19-11-7-5-9-17(19)13-23-25-21(27)22(28)26-24-14-18-10-6-8-12-20(18)30-16(3)4/h5-16H,1-4H3,(H,25,27)(H,26,28)/b23-13+,24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -5.35956  SlogP: 2.8614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163691  Sterimol/B1: 2.45159  Sterimol/B2: 2.47892  Sterimol/B3: 4.11629
  Sterimol/B4: 8.29522  Sterimol/L: 20.953 
 
 Surface and Volume Properties
  Accessible surface: 726.414  Positive charged surface: 491.954  Negative charged surface: 234.46  Volume: 400.625
  Hydrophobic surface: 514.516  Hydrophilic surface: 211.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.