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ASINEX-ZINC03055562

 MMsINC code: MMs00284263
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCc1ccccc1
InChI:   InChI=1/C26H26N2O3/c1-19-8-12-22(13-9-19)25(29)28-24(18-21-10-14-23(31-2)15-11-21)26(30)27-17-16-20-6-4-3-5-7-20/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H,28,29)/b24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.39652  SlogP: 4.13339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473378  Sterimol/B1: 3.3266  Sterimol/B2: 4.05352  Sterimol/B3: 6.93927
  Sterimol/B4: 7.16135  Sterimol/L: 18.6077 
 
 Surface and Volume Properties
  Accessible surface: 731.345  Positive charged surface: 447.248  Negative charged surface: 284.098  Volume: 415.5
  Hydrophobic surface: 665.91  Hydrophilic surface: 65.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00284264
ASINEX-ZINC03055562