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COMGENEX-ZINC04875731

 MMsINC code: MMs01165240
Type: Ionized
Formula: C22H32FN2O3+
SMILES:   Fc1cc(ccc1)Cn1cccc1C[NH+](CC(O)COCC=C)CCCOC
InChI:   InChI=1/C22H31FN2O3/c1-3-12-28-18-22(26)17-24(10-6-13-27-2)16-21-9-5-11-25(21)15-19-7-4-8-20(23)14-19/h3-5,7-9,11,14,22,26H,1,6,10,12-13,15-18H2,2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.507 g/mol  logS: -2.56571  SlogP: 2.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763783  Sterimol/B1: 2.09025  Sterimol/B2: 2.67792  Sterimol/B3: 4.8346
  Sterimol/B4: 12.2598  Sterimol/L: 18.2948 
 
 Surface and Volume Properties
  Accessible surface: 733.843  Positive charged surface: 515.655  Negative charged surface: 218.188  Volume: 410
  Hydrophobic surface: 598.973  Hydrophilic surface: 134.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01165239
COMGENEX-ZINC04875731