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ASINEX-ZINC04974153

 MMsINC code: MMs00419448
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(OC(C)(C)C)=O)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H27N3O4/c1-23(2,3)30-22(28)26-20(13-15-14-24-19-8-6-5-7-18(15)19)21(27)25-16-9-11-17(29-4)12-10-16/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.98764  SlogP: 4.25097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044825  Sterimol/B1: 2.14916  Sterimol/B2: 3.77777  Sterimol/B3: 4.7867
  Sterimol/B4: 8.81917  Sterimol/L: 19.1515 
 
 Surface and Volume Properties
  Accessible surface: 672.828  Positive charged surface: 444.452  Negative charged surface: 225.242  Volume: 398.625
  Hydrophobic surface: 504.785  Hydrophilic surface: 168.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.