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PUBCHEM-ZINC05283193

 MMsINC code: MMs03231582
Type: Neutral
Formula: C18H17N3O
SMILES:   OC(c1ccccc1)(c1ccccc1)c1ncnn1CC=C
InChI:   InChI=1/C18H17N3O/c1-2-13-21-17(19-14-20-21)18(22,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h2-12,14,22H,1,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -3.51226  SlogP: 3.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311965  Sterimol/B1: 2.99173  Sterimol/B2: 3.12378  Sterimol/B3: 5.49541
  Sterimol/B4: 7.99956  Sterimol/L: 13.7801 
 
 Surface and Volume Properties
  Accessible surface: 523.722  Positive charged surface: 309.264  Negative charged surface: 214.458  Volume: 292.875
  Hydrophobic surface: 401.723  Hydrophilic surface: 121.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.