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PUBCHEM-ZINC05894960

 MMsINC code: MMs03433199
Type: Neutral
Formula: C25H24FN3O
SMILES:   FC=1C=CC2=NC(=NNC(=C2C=1)c1ccc(OCCCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H24FN3O/c1-3-4-15-30-21-12-9-18(10-13-21)24-22-16-20(26)11-14-23(22)27-25(29-28-24)19-7-5-17(2)6-8-19/h5-14,16,28H,3-4,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -7.57985  SlogP: 5.82312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216398  Sterimol/B1: 2.75719  Sterimol/B2: 3.94672  Sterimol/B3: 4.68867
  Sterimol/B4: 7.54555  Sterimol/L: 22.8744 
 
 Surface and Volume Properties
  Accessible surface: 721.815  Positive charged surface: 446.535  Negative charged surface: 275.28  Volume: 394.75
  Hydrophobic surface: 640.828  Hydrophilic surface: 80.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.