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ASINEX-ZINC04848293

 MMsINC code: MMs00378680
Type: Neutral
Formula: C21H26N4O5
SMILES:   O(C)c1ccccc1N(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCOC
InChI:   InChI=1/C21H26N4O5/c1-29-14-13-23-20(27)15-25(16-7-3-4-8-17(16)30-2)21(28)11-10-19(26)24-18-9-5-6-12-22-18/h3-9,12H,10-11,13-15H2,1-2H3,(H,23,27)(H,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -2.65996  SlogP: 1.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760125  Sterimol/B1: 3.5507  Sterimol/B2: 4.26769  Sterimol/B3: 5.12552
  Sterimol/B4: 8.02562  Sterimol/L: 21.5091 
 
 Surface and Volume Properties
  Accessible surface: 732.418  Positive charged surface: 561.992  Negative charged surface: 170.425  Volume: 394.5
  Hydrophobic surface: 610.083  Hydrophilic surface: 122.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.