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ASINEX-ZINC04231168

 MMsINC code: MMs00320667
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)CC)CCc1ccccc1
InChI:   InChI=1/C22H22N2O4/c1-2-21(25)24(9-8-15-6-4-3-5-7-15)13-17-10-16-11-19-20(28-14-27-19)12-18(16)23-22(17)26/h3-7,10-12H,2,8-9,13-14H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.28496  SlogP: 3.23207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111067  Sterimol/B1: 2.13564  Sterimol/B2: 2.86042  Sterimol/B3: 5.2606
  Sterimol/B4: 10.0363  Sterimol/L: 16.6614 
 
 Surface and Volume Properties
  Accessible surface: 622.812  Positive charged surface: 398.91  Negative charged surface: 223.902  Volume: 358.875
  Hydrophobic surface: 469.715  Hydrophilic surface: 153.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.