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PUBCHEM-ZINC02775953

 MMsINC code: MMs02922429
Type: Neutral
Formula: C28H27NO2
SMILES:   O(Cc1cc(ccc1)C(=O)Nc1ccc(cc1)C(CC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H27NO2/c1-3-20(2)22-11-14-26(15-12-22)29-28(30)25-10-6-7-21(17-25)19-31-27-16-13-23-8-4-5-9-24(23)18-27/h4-18,20H,3,19H2,1-2H3,(H,29,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.529 g/mol  logS: -9.07061  SlogP: 7.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031124  Sterimol/B1: 2.87922  Sterimol/B2: 3.23387  Sterimol/B3: 4.72036
  Sterimol/B4: 8.13056  Sterimol/L: 23.7721 
 
 Surface and Volume Properties
  Accessible surface: 753.174  Positive charged surface: 440.002  Negative charged surface: 301.768  Volume: 421
  Hydrophobic surface: 664.665  Hydrophilic surface: 88.509
 
 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.