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COMGENEX-ZINC06687779

 MMsINC code: MMs01182242
Type: Ionized
Formula: C20H23N2O5-
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C1CC1)C(=O)[O-]
InChI:   InChI=1/C20H24N2O5/c1-13-4-2-3-5-15(13)18(24)22-16(19(25)26)12-27-20(22)8-10-21(11-9-20)17(23)14-6-7-14/h2-5,14,16H,6-12H2,1H3,(H,25,26)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -3.43049  SlogP: 0.31462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1537  Sterimol/B1: 2.24335  Sterimol/B2: 2.39002  Sterimol/B3: 6.37974
  Sterimol/B4: 7.28926  Sterimol/L: 16.4536 
 
 Surface and Volume Properties
  Accessible surface: 579.411  Positive charged surface: 369.397  Negative charged surface: 210.014  Volume: 348.875
  Hydrophobic surface: 438.452  Hydrophilic surface: 140.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01182241
COMGENEX-ZINC06687779