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ASINEX-ZINC04907094

 MMsINC code: MMs00401989
Type: Neutral
Formula: C21H22N2O3
SMILES:   OCCCNC(=O)/C(/NC(=O)c1ccccc1)=C/C=C/c1ccccc1
InChI:   InChI=1/C21H22N2O3/c24-16-8-15-22-21(26)19(14-7-11-17-9-3-1-4-10-17)23-20(25)18-12-5-2-6-13-18/h1-7,9-14,24H,8,15-16H2,(H,22,26)(H,23,25)/b11-7+,19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.86135  SlogP: 2.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314635  Sterimol/B1: 3.07274  Sterimol/B2: 3.30654  Sterimol/B3: 3.45957
  Sterimol/B4: 11.4564  Sterimol/L: 17.7934 
 
 Surface and Volume Properties
  Accessible surface: 671.033  Positive charged surface: 393.161  Negative charged surface: 277.873  Volume: 352.375
  Hydrophobic surface: 548.389  Hydrophilic surface: 122.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.