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CHEMDIV-ZINC06940988

 MMsINC code: MMs01066132
Type: Neutral
Formula: C24H26N2O3
SMILES:   o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H26N2O3/c1-17-22(16-28-21-10-6-3-7-11-21)26-24(29-17)19-14-12-18(13-15-19)23(27)25-20-8-4-2-5-9-20/h3,6-7,10-15,20H,2,4-5,8-9,16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -6.78693  SlogP: 5.55792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257493  Sterimol/B1: 2.22333  Sterimol/B2: 3.71006  Sterimol/B3: 3.71402
  Sterimol/B4: 7.94005  Sterimol/L: 22.5497 
 
 Surface and Volume Properties
  Accessible surface: 722.276  Positive charged surface: 460.417  Negative charged surface: 261.859  Volume: 389.625
  Hydrophobic surface: 648.524  Hydrophilic surface: 73.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.