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ENAMINE-ZINC01003583

 MMsINC code: MMs01237291
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(CC)c1cc(O)c(cc1CC)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C20H22N2O2/c1-4-14-11-16(17(23)12-18(14)24-5-2)20-19(13(3)21-22-20)15-9-7-6-8-10-15/h6-12,23H,4-5H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.6472  SlogP: 4.71879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145174  Sterimol/B1: 2.16485  Sterimol/B2: 3.72152  Sterimol/B3: 7.05565
  Sterimol/B4: 7.18818  Sterimol/L: 15.5532 
 
 Surface and Volume Properties
  Accessible surface: 593.407  Positive charged surface: 399.445  Negative charged surface: 193.963  Volume: 328.5
  Hydrophobic surface: 443.088  Hydrophilic surface: 150.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.