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CHEMBRIDGE-ZINC04732077

 MMsINC code: MMs00781121
Type: Neutral
Formula: C22H22FN3O4
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1
InChI:   InChI=1/C22H22FN3O4/c23-16-5-7-17(8-6-16)26-14-15(13-20(26)27)21(28)24-19-4-2-1-3-18(19)22(29)25-9-11-30-12-10-25/h1-8,15H,9-14H2,(H,24,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.433 g/mol  logS: -3.89125  SlogP: 2.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366626  Sterimol/B1: 2.67269  Sterimol/B2: 2.98312  Sterimol/B3: 4.3685
  Sterimol/B4: 8.98076  Sterimol/L: 18.8074 
 
 Surface and Volume Properties
  Accessible surface: 658.174  Positive charged surface: 422.617  Negative charged surface: 235.557  Volume: 374.625
  Hydrophobic surface: 563.627  Hydrophilic surface: 94.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.