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COMGENEX-ZINC06683264

 MMsINC code: MMs01181427
Type: Neutral
Formula: C26H26N2O3
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C1CCc2c(C1)cccc2)Cc1cccnc1
InChI:   InChI=1/C26H26N2O3/c29-26(23-9-8-21-5-1-2-6-22(21)15-23)28(18-20-4-3-11-27-16-20)17-19-7-10-24-25(14-19)31-13-12-30-24/h1-7,10-11,14,16,23H,8-9,12-13,15,17-18H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -4.46932  SlogP: 4.71944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576419  Sterimol/B1: 2.78205  Sterimol/B2: 3.24794  Sterimol/B3: 4.58162
  Sterimol/B4: 10.2448  Sterimol/L: 17.6675 
 
 Surface and Volume Properties
  Accessible surface: 674.466  Positive charged surface: 462.96  Negative charged surface: 211.506  Volume: 403.875
  Hydrophobic surface: 606.078  Hydrophilic surface: 68.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.