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COMGENEX-ZINC04882907

 MMsINC code: MMs01166047
Type: Neutral
Formula: C21H27FN2O4
SMILES:   Fc1ccc(cc1)C1CC(=O)N(CC(=O)NC(CC)C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C21H27FN2O4/c1-5-13(3)23-18(25)12-24-14(4)20(21(27)28-6-2)17(11-19(24)26)15-7-9-16(22)10-8-15/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,23,25)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.455 g/mol  logS: -4.03925  SlogP: 2.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990076  Sterimol/B1: 2.38818  Sterimol/B2: 4.03717  Sterimol/B3: 5.78449
  Sterimol/B4: 7.36485  Sterimol/L: 16.2714 
 
 Surface and Volume Properties
  Accessible surface: 663.954  Positive charged surface: 429.151  Negative charged surface: 234.803  Volume: 373
  Hydrophobic surface: 519.572  Hydrophilic surface: 144.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.