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ASINEX-ZINC04848294

 MMsINC code: MMs00378681
Type: Neutral
Formula: C21H26N4O5
SMILES:   O(C)c1ccc(N(C(=O)CCC(=O)Nc2ncccc2)CC(=O)NCCOC)cc1
InChI:   InChI=1/C21H26N4O5/c1-29-14-13-23-20(27)15-25(16-6-8-17(30-2)9-7-16)21(28)11-10-19(26)24-18-5-3-4-12-22-18/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)=101.957 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: 0.0416727  Sterimol/B1: 3.60372  Sterimol/B2: 3.64699  Sterimol/B3: 4.0047
  Sterimol/B4: 10.1752  Sterimol/L: 21.596 
 
 Surface and Volume Properties
  Accessible surface: 753.743  Positive charged surface: 575.473  Negative charged surface: 178.27  Volume: 395.875
  Hydrophobic surface: 607.312  Hydrophilic surface: 146.431
 
 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.