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IBS-ZINC00630413

 MMsINC code: MMs01755844
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCOc2c1cc(cc2)-c1cn(nc1-c1cc(CCC)c(OC)cc1O)C
InChI:   InChI=1/C23H26N2O4/c1-4-6-16-11-17(19(26)13-21(16)27-3)23-18(14-25(2)24-23)15-7-8-20-22(12-15)29-10-5-9-28-20/h7-8,11-14,26H,4-6,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.8672  SlogP: 4.94127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216997  Sterimol/B1: 2.27354  Sterimol/B2: 2.4471  Sterimol/B3: 7.0947
  Sterimol/B4: 12.3264  Sterimol/L: 14.743 
 
 Surface and Volume Properties
  Accessible surface: 676.701  Positive charged surface: 523.053  Negative charged surface: 153.648  Volume: 387.375
  Hydrophobic surface: 557.753  Hydrophilic surface: 118.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.