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COMGENEX-ZINC04586441

 MMsINC code: MMs01149096
Type: Neutral
Formula: C21H24FN3O3
SMILES:   Fc1ccccc1C(=O)Nc1cc(C(=O)NCCOC)c(N2CCCC2)cc1
InChI:   InChI=1/C21H24FN3O3/c1-28-13-10-23-20(26)17-14-15(8-9-19(17)25-11-4-5-12-25)24-21(27)16-6-2-3-7-18(16)22/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.439 g/mol  logS: -4.41841  SlogP: 3.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494026  Sterimol/B1: 2.31051  Sterimol/B2: 2.81372  Sterimol/B3: 4.10133
  Sterimol/B4: 12.1969  Sterimol/L: 16.8989 
 
 Surface and Volume Properties
  Accessible surface: 672.59  Positive charged surface: 481.521  Negative charged surface: 191.069  Volume: 365.25
  Hydrophobic surface: 587.621  Hydrophilic surface: 84.969
 
 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.