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ENAMINE-ZINC03193419

 MMsINC code: MMs01302052
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)N(Cc2ccccc2)C(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C24H28N2O5/c1-5-30-20-13-18(11-12-19(20)27)22-21(23(28)31-15(2)3)16(4)26(24(29)25-22)14-17-9-7-6-8-10-17/h6-13,15,22,27H,5,14H2,1-4H3,(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.84953  SlogP: 4.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219332  Sterimol/B1: 2.37336  Sterimol/B2: 3.49432  Sterimol/B3: 5.92631
  Sterimol/B4: 9.38266  Sterimol/L: 15.1238 
 
 Surface and Volume Properties
  Accessible surface: 647.611  Positive charged surface: 438.891  Negative charged surface: 208.72  Volume: 410.875
  Hydrophobic surface: 455.876  Hydrophilic surface: 191.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.