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AURORAFEINCHEMIE-ZINC02281031

MMsINC code: MMs00452326

Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccccc1N1CCN(CC1)CC(=O)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C22H24FN3O/c1-16-22(17-7-3-5-9-19(17)24(16)2)21(27)15-25-11-13-26(14-12-25)20-10-6-4-8-18(20)23/h3-10H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=176.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.25055  SlogP: 3.98992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346153  Sterimol/B1: 2.06285  Sterimol/B2: 3.17616  Sterimol/B3: 3.62552
  Sterimol/B4: 8.56593  Sterimol/L: 18.6445 
 
 Surface and Volume Properties
  Accessible surface: 633.992  Positive charged surface: 410.812  Negative charged surface: 217.645  Volume: 360.5
  Hydrophobic surface: 596.856  Hydrophilic surface: 37.136
 
 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.