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ENAMINE-ZINC03438297

 MMsINC code: MMs01442288
Type: Neutral
Formula: C20H21N3O6
SMILES:   O(C(CC)C(OCC(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N)=O)c1ccccc1
InChI:   InChI=1/C20H21N3O6/c1-2-16(29-15-6-4-3-5-7-15)20(27)28-11-17(24)23-14-9-12(18(21)25)8-13(10-14)19(22)26/h3-10,16H,2,11H2,1H3,(H2,21,25)(H2,22,26)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -4.87308  SlogP: 1.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398763  Sterimol/B1: 2.5604  Sterimol/B2: 4.98515  Sterimol/B3: 5.27213
  Sterimol/B4: 5.66601  Sterimol/L: 20.9067 
 
 Surface and Volume Properties
  Accessible surface: 687.629  Positive charged surface: 413.512  Negative charged surface: 274.117  Volume: 361.125
  Hydrophobic surface: 374.747  Hydrophilic surface: 312.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.