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ASINEX-ZINC04113700

 MMsINC code: MMs00304509
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1cc(ccc1)C1NC(=O)NC(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C21H22N2O4/c1-14-18(20(24)27-12-11-15-7-4-3-5-8-15)19(23-21(25)22-14)16-9-6-10-17(13-16)26-2/h3-10,13,19H,11-12H2,1-2H3,(H2,22,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.39731  SlogP: 3.20447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980169  Sterimol/B1: 2.34492  Sterimol/B2: 2.5016  Sterimol/B3: 4.71241
  Sterimol/B4: 9.98019  Sterimol/L: 16.7678 
 
 Surface and Volume Properties
  Accessible surface: 617.129  Positive charged surface: 392.193  Negative charged surface: 224.936  Volume: 350.625
  Hydrophobic surface: 494.652  Hydrophilic surface: 122.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.