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CHEMBLOCK-ZINC04786513

 MMsINC code: MMs00580347
Type: Neutral
Formula: C22H27NO4
SMILES:   O1CCOc2c(C3NC(CC(O)C3C)c3c(OCC1)cccc3)cccc2
InChI:   InChI=1/C22H27NO4/c1-15-19(24)14-18-16-6-2-4-8-20(16)26-12-10-25-11-13-27-21-9-5-3-7-17(21)22(15)23-18/h2-9,15,18-19,22-24H,10-14H2,1H3/t15-,18-,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -3.83713  SlogP: 3.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156969  Sterimol/B1: 2.36239  Sterimol/B2: 2.58005  Sterimol/B3: 5.23013
  Sterimol/B4: 9.94408  Sterimol/L: 13.2904 
 
 Surface and Volume Properties
  Accessible surface: 554.179  Positive charged surface: 401.423  Negative charged surface: 152.757  Volume: 354.875
  Hydrophobic surface: 505.134  Hydrophilic surface: 49.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.