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ASINEX-ZINC04861255

 MMsINC code: MMs00387949
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccccc1NC(=O)N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)CCOC
InChI:   InChI=1/C22H24FN3O3/c1-14-10-15(2)20-16(11-14)12-17(21(27)25-20)13-26(8-9-29-3)22(28)24-19-7-5-4-6-18(19)23/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -5.02845  SlogP: 3.95854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893446  Sterimol/B1: 3.16079  Sterimol/B2: 3.58254  Sterimol/B3: 5.04975
  Sterimol/B4: 8.20451  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 670.961  Positive charged surface: 447.043  Negative charged surface: 223.918  Volume: 375.875
  Hydrophobic surface: 604.954  Hydrophilic surface: 66.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.