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COMGENEX-ZINC06690224

 MMsINC code: MMs01185504
Type: Neutral
Formula: C23H26FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)CCOC
InChI:   InChI=1/C23H26FN3O2/c1-17-7-8-18(2)20(13-17)15-26-10-9-25-22(26)16-27(11-12-29-3)23(28)19-5-4-6-21(24)14-19/h4-10,13-14H,11-12,15-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -4.67633  SlogP: 4.50894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208972  Sterimol/B1: 2.56525  Sterimol/B2: 2.7841  Sterimol/B3: 8.03765
  Sterimol/B4: 8.09997  Sterimol/L: 15.9208 
 
 Surface and Volume Properties
  Accessible surface: 665.845  Positive charged surface: 444.454  Negative charged surface: 221.391  Volume: 389.625
  Hydrophobic surface: 614.319  Hydrophilic surface: 51.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.