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CHEMBRIDGE-ZINC00706870

 MMsINC code: MMs00641259
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CC(=O)NCCc1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C26H27N3O2/c1-26(2,19-8-4-3-5-9-19)20-12-14-21(15-13-20)31-18-25(30)27-17-16-24-28-22-10-6-7-11-23(22)29-24/h3-15H,16-18H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.83554  SlogP: 4.62647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037736  Sterimol/B1: 2.56375  Sterimol/B2: 3.99995  Sterimol/B3: 4.3142
  Sterimol/B4: 7.37333  Sterimol/L: 23.0788 
 
 Surface and Volume Properties
  Accessible surface: 748.447  Positive charged surface: 476.946  Negative charged surface: 271.501  Volume: 416.25
  Hydrophobic surface: 613.948  Hydrophilic surface: 134.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.