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ASINEX-ZINC02328950

 MMsINC code: MMs00269151
Type: Neutral
Formula: C21H19N3O5
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2cc(OC)cc(OC)c2)C1
InChI:   InChI=1/C21H19N3O5/c1-27-14-6-13(7-15(10-14)28-2)20(26)24-21-22-11-16-17(23-21)8-12(9-18(16)25)19-4-3-5-29-19/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,24,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.93935  SlogP: 3.25177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145813  Sterimol/B1: 3.2063  Sterimol/B2: 3.55276  Sterimol/B3: 4.20354
  Sterimol/B4: 6.8283  Sterimol/L: 20.5775 
 
 Surface and Volume Properties
  Accessible surface: 659.922  Positive charged surface: 445.649  Negative charged surface: 214.273  Volume: 355.625
  Hydrophobic surface: 526.195  Hydrophilic surface: 133.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.