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ASINEX-ZINC04537057

 MMsINC code: MMs00349806
Type: Tautomer
Formula: C21H22N2O5
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C21H22N2O5/c1-3-28-16-8-4-6-14(12-16)19(24)17-18(15-7-5-9-22-13-15)23(10-11-27-2)21(26)20(17)25/h4-9,12-13,18,24H,3,10-11H2,1-2H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.029 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: 0.0669853  Sterimol/B1: 3.48174  Sterimol/B2: 4.06755  Sterimol/B3: 5.01585
  Sterimol/B4: 8.15531  Sterimol/L: 15.6217 
 
 Surface and Volume Properties
  Accessible surface: 653.947  Positive charged surface: 461.73  Negative charged surface: 192.217  Volume: 360.875
  Hydrophobic surface: 525.436  Hydrophilic surface: 128.511
 
 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:


MMs00349802
ASINEX-ZINC04537057