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COMGENEX-ZINC04425691

 MMsINC code: MMs01139369
Type: Neutral
Formula: C24H25FN2O4
SMILES:   Fc1ccc(cc1)C1CC(=O)N(CC(=O)Nc2ccc(cc2)C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C24H25FN2O4/c1-4-31-24(30)23-16(3)27(14-21(28)26-19-11-5-15(2)6-12-19)22(29)13-20(23)17-7-9-18(25)10-8-17/h5-12,20H,4,13-14H2,1-3H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.472 g/mol  logS: -5.48084  SlogP: 3.92582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768995  Sterimol/B1: 2.3922  Sterimol/B2: 4.04977  Sterimol/B3: 4.07627
  Sterimol/B4: 9.24267  Sterimol/L: 18.5969 
 
 Surface and Volume Properties
  Accessible surface: 699.043  Positive charged surface: 423.866  Negative charged surface: 275.177  Volume: 397.875
  Hydrophobic surface: 595.065  Hydrophilic surface: 103.978
 
 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.