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PUBCHEM-ZINC05137931

 MMsINC code: MMs03209948
Type: Neutral
Formula: C28H33NO2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(NC)cc1)C#CC
InChI:   InChI=1/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.92211  SlogP: 5.38221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24094  Sterimol/B1: 3.78541  Sterimol/B2: 4.63642  Sterimol/B3: 4.89458
  Sterimol/B4: 8.98018  Sterimol/L: 16.3478 
 
 Surface and Volume Properties
  Accessible surface: 664.925  Positive charged surface: 473.742  Negative charged surface: 191.183  Volume: 420.875
  Hydrophobic surface: 540.376  Hydrophilic surface: 124.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.