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PUBCHEM-ZINC04157873

 MMsINC code: MMs03094832
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCC(C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H26FN3O/c1-15(2)9-10-24-21(27)13-19(17-7-4-8-18(23)12-17)20-14-25-22-16(3)6-5-11-26(20)22/h4-8,11-12,14-15,19H,9-10,13H2,1-3H3,(H,24,27)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.37197  SlogP: 4.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925962  Sterimol/B1: 2.41584  Sterimol/B2: 3.2282  Sterimol/B3: 5.67147
  Sterimol/B4: 8.84259  Sterimol/L: 19.115 
 
 Surface and Volume Properties
  Accessible surface: 665.523  Positive charged surface: 427.865  Negative charged surface: 237.658  Volume: 370
  Hydrophobic surface: 574.251  Hydrophilic surface: 91.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.