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PUBCHEM-ZINC05684098

 MMsINC code: MMs03346694
Type: Neutral
Formula: C22H21FN2O4
SMILES:   Fc1ccc(cc1)C1NC(C2C1C(=O)N(C)C2=O)(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C22H21FN2O4/c1-25-19(26)16-17(20(25)27)22(21(28)29-2,12-13-6-4-3-5-7-13)24-18(16)14-8-10-15(23)11-9-14/h3-11,16-18,24H,12H2,1-2H3/t16-,17-,18+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.418 g/mol  logS: -3.92243  SlogP: 1.95097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331379  Sterimol/B1: 2.29338  Sterimol/B2: 4.32437  Sterimol/B3: 5.7597
  Sterimol/B4: 9.6708  Sterimol/L: 14.0701 
 
 Surface and Volume Properties
  Accessible surface: 605.314  Positive charged surface: 369.852  Negative charged surface: 235.462  Volume: 359.5
  Hydrophobic surface: 522.705  Hydrophilic surface: 82.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.