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COMGENEX-ZINC06689302

 MMsINC code: MMs01184410
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1ccccc1C(=O)N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C24H26FN3O/c1-17-7-8-18(2)20(13-17)15-27-12-11-26-23(27)16-28(14-19-9-10-19)24(29)21-5-3-4-6-22(21)25/h3-8,11-13,19H,9-10,14-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=138.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -5.1624  SlogP: 5.27254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219788  Sterimol/B1: 2.24926  Sterimol/B2: 4.70844  Sterimol/B3: 7.2827
  Sterimol/B4: 9.01357  Sterimol/L: 15.5004 
 
 Surface and Volume Properties
  Accessible surface: 649.789  Positive charged surface: 394.877  Negative charged surface: 254.912  Volume: 392.625
  Hydrophobic surface: 556.664  Hydrophilic surface: 93.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.