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ASINEX-ZINC01335817

 MMsINC code: MMs00238561
Type: Neutral
Formula: C21H21N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCO)C(=O)Nc3ccccc3)C(=O)Nc1c2
InChI:   InChI=1/C21H21N3O5/c25-7-6-24(21(27)22-16-4-2-1-3-5-16)13-15-10-14-11-18-19(29-9-8-28-18)12-17(14)23-20(15)26/h1-5,10-12,25H,6-9,13H2,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.0035  SlogP: 2.3197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749978  Sterimol/B1: 2.21712  Sterimol/B2: 3.77225  Sterimol/B3: 4.25705
  Sterimol/B4: 8.95876  Sterimol/L: 18.3779 
 
 Surface and Volume Properties
  Accessible surface: 647.661  Positive charged surface: 456.382  Negative charged surface: 191.278  Volume: 361.875
  Hydrophobic surface: 506.728  Hydrophilic surface: 140.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.