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ENAMINE-ZINC03431333

 MMsINC code: MMs01437811
Type: Neutral
Formula: C23H26N2O3
SMILES:   O=C1NN=C(c2c1cccc2)CC(OCc1c(cc(cc1C)C(C)(C)C)C)=O
InChI:   InChI=1/C23H26N2O3/c1-14-10-16(23(3,4)5)11-15(2)19(14)13-28-21(26)12-20-17-8-6-7-9-18(17)22(27)25-24-20/h6-11H,12-13H2,1-5H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -7.21686  SlogP: 4.44834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723437  Sterimol/B1: 2.24161  Sterimol/B2: 3.55935  Sterimol/B3: 6.1972
  Sterimol/B4: 7.24412  Sterimol/L: 19.5588 
 
 Surface and Volume Properties
  Accessible surface: 667.268  Positive charged surface: 414.316  Negative charged surface: 252.952  Volume: 378.75
  Hydrophobic surface: 488.61  Hydrophilic surface: 178.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.