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PUBCHEM-ZINC06160377

 MMsINC code: MMs03571614
Type: Tautomer
Formula: C28H27NO3
SMILES:   O=C1/C(=C(\O)/CCc2ccccc2)/C(N(Cc2ccccc2)C1=O)c1ccc(cc1)CC
InChI:   InChI=1/C28H27NO3/c1-2-20-13-16-23(17-14-20)26-25(24(30)18-15-21-9-5-3-6-10-21)27(31)28(32)29(26)19-22-11-7-4-8-12-22/h3-14,16-17,26,30H,2,15,18-19H2,1H3/b25-24+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -6.56303  SlogP: 5.70834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148799  Sterimol/B1: 2.36094  Sterimol/B2: 3.48253  Sterimol/B3: 5.51139
  Sterimol/B4: 10.3336  Sterimol/L: 16.8787 
 
 Surface and Volume Properties
  Accessible surface: 679.664  Positive charged surface: 419.582  Negative charged surface: 260.082  Volume: 427.875
  Hydrophobic surface: 557.831  Hydrophilic surface: 121.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03571611
PUBCHEM-ZINC06160377