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PUBCHEM-ZINC02747673

 MMsINC code: MMs02915803
Type: Neutral
Formula: C28H33NO2
SMILES:   O(Cc1ccc(cc1)C(=O)NC(CC)c1ccc(cc1)C(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C28H33NO2/c1-6-27(24-14-12-23(13-15-24)19(2)3)29-28(30)25-10-8-22(9-11-25)18-31-26-16-7-20(4)21(5)17-26/h7-17,19,27H,6,18H2,1-5H3,(H,29,30)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -8.09837  SlogP: 7.24884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454999  Sterimol/B1: 2.12979  Sterimol/B2: 3.50245  Sterimol/B3: 4.82325
  Sterimol/B4: 9.80421  Sterimol/L: 22.3554 
 
 Surface and Volume Properties
  Accessible surface: 787.708  Positive charged surface: 490.192  Negative charged surface: 297.516  Volume: 444.125
  Hydrophobic surface: 695.087  Hydrophilic surface: 92.621
 
 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.