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PUBCHEM-ZINC01287268

 MMsINC code: MMs02794851
Type: Neutral
Formula: C22H22N4O5
SMILES:   O=C1NC(=O)N(CCc2ccccc2)C(NC(=O)CNc2ccc(cc2)C(OC)=O)=C1
InChI:   InChI=1/C22H22N4O5/c1-31-21(29)16-7-9-17(10-8-16)23-14-20(28)24-18-13-19(27)25-22(30)26(18)12-11-15-5-3-2-4-6-15/h2-10,13,23H,11-12,14H2,1H3,(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)=80.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.441 g/mol  logS: -4.63629  SlogP: 1.63717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467073  Sterimol/B1: 2.33176  Sterimol/B2: 4.57533  Sterimol/B3: 6.2284
  Sterimol/B4: 8.02575  Sterimol/L: 18.5576 
 
 Surface and Volume Properties
  Accessible surface: 716.173  Positive charged surface: 434.93  Negative charged surface: 281.243  Volume: 387.625
  Hydrophobic surface: 499.031  Hydrophilic surface: 217.142
 
 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.