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ENAMINE-ZINC04514108

 MMsINC code: MMs01544552
Type: Neutral
Formula: C22H22FN3O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)c2ccc(NC(=O)CC)cc2)C1=O)CC
InChI:   InChI=1/C22H22FN3O4/c1-3-19(28)24-17-11-5-14(6-12-17)18(27)13-26-20(29)22(4-2,25-21(26)30)15-7-9-16(23)10-8-15/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.433 g/mol  logS: -5.13682  SlogP: 3.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365015  Sterimol/B1: 3.66299  Sterimol/B2: 4.1799  Sterimol/B3: 4.64983
  Sterimol/B4: 6.56739  Sterimol/L: 19.7978 
 
 Surface and Volume Properties
  Accessible surface: 680.096  Positive charged surface: 389.51  Negative charged surface: 290.586  Volume: 377.5
  Hydrophobic surface: 493.538  Hydrophilic surface: 186.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.