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ASINEX-ZINC01353008

 MMsINC code: MMs00243326
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccc(NC(=O)N(CC2=Cc3cc(ccc3NC2=O)C)CCO)cc1
InChI:   InChI=1/C21H23N3O4/c1-14-3-8-19-15(11-14)12-16(20(26)23-19)13-24(9-10-25)21(27)22-17-4-6-18(28-2)7-5-17/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.2782  SlogP: 2.86552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792695  Sterimol/B1: 2.03406  Sterimol/B2: 3.63177  Sterimol/B3: 4.44135
  Sterimol/B4: 10.6367  Sterimol/L: 16.6719 
 
 Surface and Volume Properties
  Accessible surface: 660.38  Positive charged surface: 462.061  Negative charged surface: 198.319  Volume: 362.875
  Hydrophobic surface: 529.404  Hydrophilic surface: 130.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.