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ASINEX-ZINC02255606

 MMsINC code: MMs00266449
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(O)=O
InChI:   InChI=1/C24H22N2O5/c1-2-31-21-13-12-17(18-10-6-7-11-19(18)21)14-20(24(30)25-15-22(27)28)26-23(29)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,25,30)(H,26,29)(H,27,28)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -6.29416  SlogP: 3.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503877  Sterimol/B1: 2.32919  Sterimol/B2: 4.43821  Sterimol/B3: 6.16912
  Sterimol/B4: 9.2574  Sterimol/L: 17.974 
 
 Surface and Volume Properties
  Accessible surface: 702.749  Positive charged surface: 398.458  Negative charged surface: 293.838  Volume: 394.75
  Hydrophobic surface: 500.71  Hydrophilic surface: 202.039
 
 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


MMs00266450
ASINEX-ZINC02255606