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CHEMDIV-ZINC06797548

 MMsINC code: MMs01026042
Type: Neutral
Formula: C22H20N4O4
SMILES:   O1CCOc2c1cc(NC(=O)CCCN1c3ncccc3-n3c(ccc3)C1=O)cc2
InChI:   InChI=1/C22H20N4O4/c27-20(24-15-7-8-18-19(14-15)30-13-12-29-18)6-3-11-26-21-16(4-1-9-23-21)25-10-2-5-17(25)22(26)28/h1-2,4-5,7-10,14H,3,6,11-13H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -3.30023  SlogP: 3.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601038  Sterimol/B1: 2.42867  Sterimol/B2: 2.78923  Sterimol/B3: 4.87431
  Sterimol/B4: 8.28239  Sterimol/L: 19.9876 
 
 Surface and Volume Properties
  Accessible surface: 673.362  Positive charged surface: 446.648  Negative charged surface: 226.714  Volume: 369
  Hydrophobic surface: 541.388  Hydrophilic surface: 131.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.