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COMGENEX-ZINC06838289

MMsINC code: MMs01216352

Type: Neutral
Formula: C16H23FN2O3
SMILES:   Fc1ccccc1C(=O)\N=C(/OCCOC)\NCCCCC
InChI:   InChI=1/C16H23FN2O3/c1-3-4-7-10-18-16(22-12-11-21-2)19-15(20)13-8-5-6-9-14(13)17/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.369 g/mol  logS: -4.08695  SlogP: 2.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532754  Sterimol/B1: 2.80583  Sterimol/B2: 3.46218  Sterimol/B3: 4.12743
  Sterimol/B4: 10.3766  Sterimol/L: 16.3189 
 
 Surface and Volume Properties
  Accessible surface: 625.642  Positive charged surface: 460.939  Negative charged surface: 164.703  Volume: 305.5
  Hydrophobic surface: 543.87  Hydrophilic surface: 81.772
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.