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COMGENEX-ZINC04926226

 MMsINC code: MMs01170007
Type: Neutral
Formula: C24H27F2N3O
SMILES:   Fc1ccccc1NC(=O)N(Cc1n(ccc1)Cc1ccc(F)cc1)CCCCC
InChI:   InChI=1/C24H27F2N3O/c1-2-3-6-15-29(24(30)27-23-10-5-4-9-22(23)26)18-21-8-7-16-28(21)17-19-11-13-20(25)14-12-19/h4-5,7-14,16H,2-3,6,15,17-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.496 g/mol  logS: -5.49753  SlogP: 6.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109996  Sterimol/B1: 2.27464  Sterimol/B2: 4.08519  Sterimol/B3: 5.06727
  Sterimol/B4: 12.5123  Sterimol/L: 17.5367 
 
 Surface and Volume Properties
  Accessible surface: 718.292  Positive charged surface: 419.895  Negative charged surface: 298.397  Volume: 404
  Hydrophobic surface: 645.968  Hydrophilic surface: 72.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.