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ENAMINE-ZINC04864102

 MMsINC code: MMs01558704
Type: Tautomer
Formula: C18H23NO2
SMILES:   O=C/1CC(C\C(=N/C(C)C)\C\1=C(/O)\CC)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,20H,4,10-11H2,1-3H3/b18-16-,19-15+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.01766  SlogP: 4.2046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170073  Sterimol/B1: 2.60778  Sterimol/B2: 3.61733  Sterimol/B3: 5.59888
  Sterimol/B4: 7.15609  Sterimol/L: 13.8793 
 
 Surface and Volume Properties
  Accessible surface: 541.171  Positive charged surface: 330.05  Negative charged surface: 211.121  Volume: 302.375
  Hydrophobic surface: 409.591  Hydrophilic surface: 131.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01558701
ENAMINE-ZINC04864102