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COMGENEX-ZINC06727727

 MMsINC code: MMs01195932
Type: Neutral
Formula: C21H28N2O6
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)C(C)(C)C)C(O)=O
InChI:   InChI=1/C21H28N2O6/c1-20(2,3)19(27)22-10-8-21(9-11-22)23(16(13-29-21)18(25)26)17(24)14-6-5-7-15(12-14)28-4/h5-7,12,16H,8-11,13H2,1-4H3,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=302.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -3.05031  SlogP: 1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979102  Sterimol/B1: 3.63679  Sterimol/B2: 4.0414  Sterimol/B3: 4.1678
  Sterimol/B4: 8.37727  Sterimol/L: 15.0587 
 
 Surface and Volume Properties
  Accessible surface: 608.838  Positive charged surface: 427.93  Negative charged surface: 180.908  Volume: 369.75
  Hydrophobic surface: 452.883  Hydrophilic surface: 155.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01195933
COMGENEX-ZINC06727727