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CHEMDIV-ZINC06940977

 MMsINC code: MMs01066128
Type: Neutral
Formula: C26H28N2O3
SMILES:   o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C26H28N2O3/c1-19-24(18-30-23-10-6-3-7-11-23)28-26(31-19)22-14-12-21(13-15-22)25(29)27-17-16-20-8-4-2-5-9-20/h3,6-8,10-15H,2,4-5,9,16-18H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -7.28314  SlogP: 6.11572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241676  Sterimol/B1: 2.24638  Sterimol/B2: 3.78129  Sterimol/B3: 3.80901
  Sterimol/B4: 8.27708  Sterimol/L: 24.5204 
 
 Surface and Volume Properties
  Accessible surface: 780.309  Positive charged surface: 497.686  Negative charged surface: 282.623  Volume: 418.25
  Hydrophobic surface: 686.06  Hydrophilic surface: 94.249
 
 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.