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COMGENEX-ZINC04462084

 MMsINC code: MMs01141016
Type: Neutral
Formula: C24H25FN2O4
SMILES:   Fc1cc(ccc1)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)26-19-10-8-15(2)9-11-19)22(29)13-20(23)17-6-5-7-18(25)12-17/h5-12,20H,4,13-14H2,1-3H3,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.253 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: 0.0934888  Sterimol/B1: 2.44351  Sterimol/B2: 3.62548  Sterimol/B3: 5.01477
  Sterimol/B4: 8.70519  Sterimol/L: 18.6326 
 
 Surface and Volume Properties
  Accessible surface: 710.128  Positive charged surface: 420.053  Negative charged surface: 290.075  Volume: 400.125
  Hydrophobic surface: 597.147  Hydrophilic surface: 112.981
 
 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.