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ASINEX-ZINC04833185

 MMsINC code: MMs00376046
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCC(O)=O
InChI:   InChI=1/C21H22N2O5/c1-14(2)28-17-10-8-15(9-11-17)12-18(21(27)22-13-19(24)25)23-20(26)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.74349  SlogP: 2.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434129  Sterimol/B1: 2.56521  Sterimol/B2: 4.60166  Sterimol/B3: 5.02657
  Sterimol/B4: 6.68277  Sterimol/L: 19.8149 
 
 Surface and Volume Properties
  Accessible surface: 668.783  Positive charged surface: 396.207  Negative charged surface: 272.576  Volume: 362.375
  Hydrophobic surface: 461.247  Hydrophilic surface: 207.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00376047
ASINEX-ZINC04833185