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COMGENEX-ZINC06766196

 MMsINC code: MMs01201681
Type: Neutral
Formula: C22H33FN2O5
SMILES:   Fc1ccc(cc1)COC1(CC(OC)C2OC(OC2C1)(C)C)C(=O)NCCN(C)C
InChI:   InChI=1/C22H33FN2O5/c1-21(2)29-18-13-22(12-17(27-5)19(18)30-21,20(26)24-10-11-25(3)4)28-14-15-6-8-16(23)9-7-15/h6-9,17-19H,10-14H2,1-5H3,(H,24,26)/t17-,18+,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.513 g/mol  logS: -3.70604  SlogP: 2.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121174  Sterimol/B1: 3.31977  Sterimol/B2: 5.37181  Sterimol/B3: 6.49773
  Sterimol/B4: 7.98691  Sterimol/L: 16.7928 
 
 Surface and Volume Properties
  Accessible surface: 710.966  Positive charged surface: 518.062  Negative charged surface: 192.904  Volume: 408.75
  Hydrophobic surface: 614.003  Hydrophilic surface: 96.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01201682
COMGENEX-ZINC06766196