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COMGENEX-ZINC06696623

 MMsINC code: MMs01188407
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)CC
InChI:   InChI=1/C22H24FN3O/c1-4-25(22(27)18-7-9-20(23)10-8-18)15-21-24-11-12-26(21)14-19-13-16(2)5-6-17(19)3/h5-13H,4,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.8609  SlogP: 4.88244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158211  Sterimol/B1: 2.14571  Sterimol/B2: 3.62067  Sterimol/B3: 6.5182
  Sterimol/B4: 8.03917  Sterimol/L: 16.094 
 
 Surface and Volume Properties
  Accessible surface: 625.146  Positive charged surface: 381.348  Negative charged surface: 243.798  Volume: 363.375
  Hydrophobic surface: 551.41  Hydrophilic surface: 73.736
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.