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COMGENEX-ZINC06683265

 MMsINC code: MMs01181428
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.203 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: 0.150141  Sterimol/B1: 2.15818  Sterimol/B2: 3.38171  Sterimol/B3: 5.6929
  Sterimol/B4: 11.6492  Sterimol/L: 15.4545 
 
 Surface and Volume Properties
  Accessible surface: 681.838  Positive charged surface: 467.619  Negative charged surface: 214.219  Volume: 409.25
  Hydrophobic surface: 615.431  Hydrophilic surface: 66.407
 
 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.