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ENAMINE-ZINC03252841

 MMsINC code: MMs01331742
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)=103.671 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: 0.0187174  Sterimol/B1: 2.96857  Sterimol/B2: 3.25326  Sterimol/B3: 4.2084
  Sterimol/B4: 6.41559  Sterimol/L: 18.2319 
 
 Surface and Volume Properties
  Accessible surface: 595.729  Positive charged surface: 365.636  Negative charged surface: 230.092  Volume: 316.5
  Hydrophobic surface: 441.478  Hydrophilic surface: 154.251
 
 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.