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CHEMBRIDGE-ZINC00891027

 MMsINC code: MMs00645486
Type: Neutral
Formula: C22H21FN4O4
SMILES:   FC1=CN(CC(=O)Nc2ccc(cc2)C)C(=O)N(CC(=O)Nc2ccc(cc2)C)C1=O
InChI:   InChI=1/C22H21FN4O4/c1-14-3-7-16(8-4-14)24-19(28)12-26-11-18(23)21(30)27(22(26)31)13-20(29)25-17-9-5-15(2)6-10-17/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.432 g/mol  logS: -5.53101  SlogP: 3.06464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698207  Sterimol/B1: 2.57797  Sterimol/B2: 2.79165  Sterimol/B3: 5.36759
  Sterimol/B4: 7.9282  Sterimol/L: 22.1792 
 
 Surface and Volume Properties
  Accessible surface: 712.724  Positive charged surface: 412.727  Negative charged surface: 299.997  Volume: 386.75
  Hydrophobic surface: 567.156  Hydrophilic surface: 145.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.