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COMGENEX-ZINC04407119

 MMsINC code: MMs01136674
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CCCCC1
InChI:   InChI=1/C24H28FN3O3/c1-17-7-5-10-20(13-17)27-22(29)15-26-23(30)16-28(21-11-3-2-4-12-21)24(31)18-8-6-9-19(25)14-18/h5-10,13-14,21H,2-4,11-12,15-16H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.504 g/mol  logS: -5.83406  SlogP: 3.66392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409267  Sterimol/B1: 3.82265  Sterimol/B2: 4.81783  Sterimol/B3: 4.85068
  Sterimol/B4: 6.64803  Sterimol/L: 20.0023 
 
 Surface and Volume Properties
  Accessible surface: 717.44  Positive charged surface: 454.317  Negative charged surface: 263.124  Volume: 406.625
  Hydrophobic surface: 602.481  Hydrophilic surface: 114.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.