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CHEMDIV-ZINC06940893

 MMsINC code: MMs01066105
Type: Neutral
Formula: C25H28N2O3
SMILES:   o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC1CCCCCC1
InChI:   InChI=1/C25H28N2O3/c1-18-23(17-29-22-11-7-4-8-12-22)27-25(30-18)20-15-13-19(14-16-20)24(28)26-21-9-5-2-3-6-10-21/h4,7-8,11-16,21H,2-3,5-6,9-10,17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -7.30215  SlogP: 5.94802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242238  Sterimol/B1: 2.17635  Sterimol/B2: 3.47382  Sterimol/B3: 3.92768
  Sterimol/B4: 7.88367  Sterimol/L: 22.8499 
 
 Surface and Volume Properties
  Accessible surface: 736.958  Positive charged surface: 467.882  Negative charged surface: 269.076  Volume: 406.625
  Hydrophobic surface: 664.701  Hydrophilic surface: 72.257
 
 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.