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ENAMINE-ZINC03338440

 MMsINC code: MMs01381406
Type: Neutral
Formula: C21H24FN3O4
SMILES:   Fc1ccccc1C(=O)NCC(=O)NNC(=O)c1ccc(OCCC(C)C)cc1
InChI:   InChI=1/C21H24FN3O4/c1-14(2)11-12-29-16-9-7-15(8-10-16)20(27)25-24-19(26)13-23-21(28)17-5-3-4-6-18(17)22/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.438 g/mol  logS: -5.66075  SlogP: 2.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00730417  Sterimol/B1: 2.3968  Sterimol/B2: 3.52292  Sterimol/B3: 3.78218
  Sterimol/B4: 7.88946  Sterimol/L: 23.5072 
 
 Surface and Volume Properties
  Accessible surface: 721.055  Positive charged surface: 427.454  Negative charged surface: 293.6  Volume: 375.625
  Hydrophobic surface: 527.162  Hydrophilic surface: 193.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.