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ASINEX-ZINC04093143

 MMsINC code: MMs00302797
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C21H22N2O5/c1-3-28-16-6-4-5-15(13-16)19(24)17-18(14-7-9-22-10-8-14)23(11-12-27-2)21(26)20(17)25/h4-10,13,18,24H,3,11-12H2,1-2H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.12469  SlogP: 2.6439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10407  Sterimol/B1: 2.87525  Sterimol/B2: 5.30243  Sterimol/B3: 5.58507
  Sterimol/B4: 7.48413  Sterimol/L: 17.2642 
 
 Surface and Volume Properties
  Accessible surface: 653.722  Positive charged surface: 477.779  Negative charged surface: 175.944  Volume: 362.75
  Hydrophobic surface: 524.184  Hydrophilic surface: 129.538
 
 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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Parent related molecule:


MMs00302794
ASINEX-ZINC04093143