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PUBCHEM-ZINC03871745

 MMsINC code: MMs03080676
Type: Neutral
Formula: C18H20N2O2
SMILES:   OC12CCN(C1=NC\C(=C\C(=C\C)\C)\C2=O)c1ccccc1
InChI:   InChI=1/C18H20N2O2/c1-3-13(2)11-14-12-19-17-18(22,16(14)21)9-10-20(17)15-7-5-4-6-8-15/h3-8,11,22H,9-10,12H2,1-2H3/b13-3+,14-11-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=107.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.50335  SlogP: 2.5016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687052  Sterimol/B1: 3.99506  Sterimol/B2: 4.01322  Sterimol/B3: 4.27675
  Sterimol/B4: 4.75085  Sterimol/L: 16.7844 
 
 Surface and Volume Properties
  Accessible surface: 535.998  Positive charged surface: 349.581  Negative charged surface: 186.417  Volume: 296.375
  Hydrophobic surface: 451.376  Hydrophilic surface: 84.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.