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ENAMINE-ZINC03222488

 MMsINC code: MMs01314244
Type: Neutral
Formula: C28H27N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(NNC(=O)c1ccc(cc1)COc1c2ncccc2ccc1)=C
InChI:   InChI=1/C28H27N3O5/c1-18(22-15-24(33-2)27(35-4)25(16-22)34-3)30-31-28(32)21-12-10-19(11-13-21)17-36-23-9-5-7-20-8-6-14-29-26(20)23/h5-16,30H,1,17H2,2-4H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.54 g/mol  logS: -6.11594  SlogP: 5.0113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482123  Sterimol/B1: 2.22827  Sterimol/B2: 3.45567  Sterimol/B3: 6.1074
  Sterimol/B4: 9.39357  Sterimol/L: 24.5753 
 
 Surface and Volume Properties
  Accessible surface: 837.936  Positive charged surface: 563.669  Negative charged surface: 269.258  Volume: 465.375
  Hydrophobic surface: 704.658  Hydrophilic surface: 133.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.