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PUBCHEM-ZINC05894986

 MMsINC code: MMs03433220
Type: Neutral
Formula: C24H22FN3O
SMILES:   FC=1C=CC2=NC(=NNC(=C2C=1)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C24H22FN3O/c1-2-3-15-29-20-12-9-17(10-13-20)23-21-16-19(25)11-14-22(21)26-24(28-27-23)18-7-5-4-6-8-18/h4-14,16,27H,2-3,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -7.10593  SlogP: 5.5147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241434  Sterimol/B1: 2.78033  Sterimol/B2: 4.58239  Sterimol/B3: 4.66214
  Sterimol/B4: 7.04213  Sterimol/L: 21.8656 
 
 Surface and Volume Properties
  Accessible surface: 680.958  Positive charged surface: 415.714  Negative charged surface: 265.244  Volume: 379.5
  Hydrophobic surface: 601.825  Hydrophilic surface: 79.133
 
 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.