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PUBCHEM-ZINC00854810

 MMsINC code: MMs02739597
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1Cc2c(CC1C(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C26H26N2O3/c1-18-9-8-10-19(2)24(18)27-25(29)23-15-21-13-6-7-14-22(21)16-28(23)26(30)31-17-20-11-4-3-5-12-20/h3-14,23H,15-17H2,1-2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.77098  SlogP: 5.53841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175801  Sterimol/B1: 2.25682  Sterimol/B2: 6.78882  Sterimol/B3: 6.87204
  Sterimol/B4: 8.06849  Sterimol/L: 15.4526 
 
 Surface and Volume Properties
  Accessible surface: 711.202  Positive charged surface: 434.974  Negative charged surface: 276.228  Volume: 408.25
  Hydrophobic surface: 678.195  Hydrophilic surface: 33.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.