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PUBCHEM-ZINC01287230

 MMsINC code: MMs02794817
Type: Neutral
Formula: C22H22N4O5
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(NC(=O)CNc2ccc(cc2)C(OCC)=O)=C1
InChI:   InChI=1/C22H22N4O5/c1-2-31-21(29)16-8-10-17(11-9-16)23-13-20(28)24-18-12-19(27)25-22(30)26(18)14-15-6-4-3-5-7-15/h3-12,23H,2,13-14H2,1H3,(H,24,28)(H,25,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.441 g/mol  logS: -4.90203  SlogP: 2.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392467  Sterimol/B1: 3.29815  Sterimol/B2: 4.33156  Sterimol/B3: 4.52766
  Sterimol/B4: 7.45464  Sterimol/L: 19.9616 
 
 Surface and Volume Properties
  Accessible surface: 712.835  Positive charged surface: 426.207  Negative charged surface: 286.629  Volume: 388
  Hydrophobic surface: 476.541  Hydrophilic surface: 236.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.