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ENAMINE-ZINC02633941

 MMsINC code: MMs01264224
Type: Neutral
Formula: C22H21FN2O4
SMILES:   Fc1cc(ccc1)C1(CCCC1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O
InChI:   InChI=1/C22H21FN2O4/c23-16-7-5-6-15(12-16)22(10-3-4-11-22)21(28)29-14-20(27)25-13-19(26)24-17-8-1-2-9-18(17)25/h1-2,5-9,12H,3-4,10-11,13-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.418 g/mol  logS: -5.69637  SlogP: 3.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777177  Sterimol/B1: 2.88664  Sterimol/B2: 4.38357  Sterimol/B3: 4.98126
  Sterimol/B4: 6.86699  Sterimol/L: 16.0578 
 
 Surface and Volume Properties
  Accessible surface: 635.393  Positive charged surface: 367.463  Negative charged surface: 267.93  Volume: 359.5
  Hydrophobic surface: 513.66  Hydrophilic surface: 121.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.