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CHEMDIV-ZINC03671245

 MMsINC code: MMs00916594
Type: Neutral
Formula: C28H27NO2
SMILES:   OC1(CCCCC1)C#Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C28H27NO2/c30-27(26(23-10-4-1-5-11-23)24-12-6-2-7-13-24)29-25-16-14-22(15-17-25)18-21-28(31)19-8-3-9-20-28/h1-2,4-7,10-17,26,31H,3,8-9,19-20H2,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.529 g/mol  logS: -7.2292  SlogP: 5.50391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666651  Sterimol/B1: 2.44693  Sterimol/B2: 4.06393  Sterimol/B3: 4.45247
  Sterimol/B4: 9.10886  Sterimol/L: 17.879 
 
 Surface and Volume Properties
  Accessible surface: 744.504  Positive charged surface: 447.724  Negative charged surface: 296.78  Volume: 419.375
  Hydrophobic surface: 669.955  Hydrophilic surface: 74.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.