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PUBCHEM-ZINC03955716

 MMsINC code: MMs03085236
Type: Neutral
Formula: C21H24FN3O
SMILES:   Fc1cc(ccc1)C(=O)N1CCC2(CCCN(C2)c2ncccc2)CC1
InChI:   InChI=1/C21H24FN3O/c22-18-6-3-5-17(15-18)20(26)24-13-9-21(10-14-24)8-4-12-25(16-21)19-7-1-2-11-23-19/h1-3,5-7,11,15H,4,8-10,12-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.441 g/mol  logS: -3.55052  SlogP: 3.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167193  Sterimol/B1: 2.54115  Sterimol/B2: 3.59109  Sterimol/B3: 4.73939
  Sterimol/B4: 7.68336  Sterimol/L: 15.2251 
 
 Surface and Volume Properties
  Accessible surface: 591.573  Positive charged surface: 390.165  Negative charged surface: 201.407  Volume: 341.25
  Hydrophobic surface: 547.419  Hydrophilic surface: 44.154
 
 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.