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ASINEX-ZINC03158252

 MMsINC code: MMs00287291
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(O)=O
InChI:   InChI=1/C22H24N2O5/c1-15(2)29-18-10-8-16(9-11-18)14-19(22(28)23-13-12-20(25)26)24-21(27)17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.62541  SlogP: 2.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367427  Sterimol/B1: 3.2692  Sterimol/B2: 3.82985  Sterimol/B3: 4.6156
  Sterimol/B4: 8.09035  Sterimol/L: 19.6833 
 
 Surface and Volume Properties
  Accessible surface: 694.647  Positive charged surface: 422.041  Negative charged surface: 272.606  Volume: 378.625
  Hydrophobic surface: 489.093  Hydrophilic surface: 205.554
 
 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


MMs00287292
ASINEX-ZINC03158252