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CHEMBRIDGE-ZINC04723535

 MMsINC code: MMs00779802
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(C)c1cc(ccc1OC)/C(=N\OC(=O)CCCN1C(=O)c2c(cccc2)C1=O)/N
InChI:   InChI=1/C21H21N3O6/c1-28-16-10-9-13(12-17(16)29-2)19(22)23-30-18(25)8-5-11-24-20(26)14-6-3-4-7-15(14)21(24)27/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -4.68897  SlogP: 1.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229099  Sterimol/B1: 2.04483  Sterimol/B2: 3.99588  Sterimol/B3: 3.99938
  Sterimol/B4: 8.20048  Sterimol/L: 21.7892 
 
 Surface and Volume Properties
  Accessible surface: 722.353  Positive charged surface: 481.63  Negative charged surface: 240.723  Volume: 374.375
  Hydrophobic surface: 524.296  Hydrophilic surface: 198.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.