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COMGENEX-ZINC04569511

 MMsINC code: MMs01147027
Type: Neutral
Formula: C23H23FN2O4
SMILES:   Fc1ccc(NC(=O)CN2C(C)=C(C(OCC)=O)C(CC2=O)c2ccccc2)cc1
InChI:   InChI=1/C23H23FN2O4/c1-3-30-23(29)22-15(2)26(14-20(27)25-18-11-9-17(24)10-12-18)21(28)13-19(22)16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.445 g/mol  logS: -5.00692  SlogP: 3.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090066  Sterimol/B1: 2.38514  Sterimol/B2: 3.84104  Sterimol/B3: 4.04078
  Sterimol/B4: 8.95319  Sterimol/L: 17.6978 
 
 Surface and Volume Properties
  Accessible surface: 677.871  Positive charged surface: 401.302  Negative charged surface: 276.569  Volume: 381.875
  Hydrophobic surface: 572.983  Hydrophilic surface: 104.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.