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ENAMINE-ZINC03260869

 MMsINC code: MMs01336681
Type: Neutral
Formula: C28H28N2O4
SMILES:   O1CCOc2c1cc(cc2)C=C(C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C28H28N2O4/c1-19(22-9-5-3-6-10-22)29-27(31)24(28(32)30-20(2)23-11-7-4-8-12-23)17-21-13-14-25-26(18-21)34-16-15-33-25/h3-14,17-20H,15-16H2,1-2H3,(H,29,31)(H,30,32)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -6.65881  SlogP: 4.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934375  Sterimol/B1: 2.1976  Sterimol/B2: 4.05121  Sterimol/B3: 6.64131
  Sterimol/B4: 7.12238  Sterimol/L: 18.8146 
 
 Surface and Volume Properties
  Accessible surface: 739.856  Positive charged surface: 462.228  Negative charged surface: 277.628  Volume: 450.125
  Hydrophobic surface: 630.962  Hydrophilic surface: 108.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.