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COMGENEX-ZINC04489729

 MMsINC code: MMs01141280
Type: Neutral
Formula: C26H24FN3O
SMILES:   Fc1ccccc1-c1nn(C)c(c1)C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24FN3O/c1-30-25(18-24(29-30)22-14-8-9-15-23(22)27)26(31)28-17-16-21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,21H,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.496 g/mol  logS: -6.37774  SlogP: 5.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848774  Sterimol/B1: 2.02712  Sterimol/B2: 2.84858  Sterimol/B3: 6.47458
  Sterimol/B4: 9.51118  Sterimol/L: 18.5267 
 
 Surface and Volume Properties
  Accessible surface: 725.421  Positive charged surface: 432.537  Negative charged surface: 292.884  Volume: 406.875
  Hydrophobic surface: 660.227  Hydrophilic surface: 65.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.