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ASINEX-ZINC02866541

 MMsINC code: MMs00279840
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1C2=C(C(N(CCCO)C2=O)c2ccc(OCC(=O)N)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C22H20N2O6/c23-17(26)12-29-14-8-6-13(7-9-14)19-18-20(27)15-4-1-2-5-16(15)30-21(18)22(28)24(19)10-3-11-25/h1-2,4-9,19,25H,3,10-12H2,(H2,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -5.10167  SlogP: 1.4413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124781  Sterimol/B1: 3.17235  Sterimol/B2: 3.69906  Sterimol/B3: 4.82921
  Sterimol/B4: 8.86266  Sterimol/L: 16.6842 
 
 Surface and Volume Properties
  Accessible surface: 663.133  Positive charged surface: 423.894  Negative charged surface: 239.239  Volume: 366.125
  Hydrophobic surface: 419.042  Hydrophilic surface: 244.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.