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ENAMINE-ZINC03252846

 MMsINC code: MMs01331745
Type: Neutral
Formula: C19H17N3O2
SMILES:   O(C)c1ccc(cc1)\C=N\N=C/1\c2c(N(CC=C)C\1=O)cccc2
InChI:   InChI=1/C19H17N3O2/c1-3-12-22-17-7-5-4-6-16(17)18(19(22)23)21-20-13-14-8-10-15(24-2)11-9-14/h3-11,13H,1,12H2,2H3/b20-13+,21-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.58325  SlogP: 3.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174995  Sterimol/B1: 2.51156  Sterimol/B2: 3.5498  Sterimol/B3: 4.48432
  Sterimol/B4: 6.79823  Sterimol/L: 17.7662 
 
 Surface and Volume Properties
  Accessible surface: 606.932  Positive charged surface: 388.493  Negative charged surface: 218.439  Volume: 315.375
  Hydrophobic surface: 471.495  Hydrophilic surface: 135.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.