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PUBCHEM-ZINC06205482

 MMsINC code: MMs03613176
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CC)C(=O)/C(=C(\Nc1ccccc1)/NCC)/C#N
InChI:   InChI=1/C14H17N3O2/c1-3-16-13(12(10-15)14(18)19-4-2)17-11-8-6-5-7-9-11/h5-9,16-17H,3-4H2,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.02516  SlogP: 2.00628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105351  Sterimol/B1: 2.19928  Sterimol/B2: 3.4636  Sterimol/B3: 4.08542
  Sterimol/B4: 8.69783  Sterimol/L: 14.8619 
 
 Surface and Volume Properties
  Accessible surface: 530.263  Positive charged surface: 346.774  Negative charged surface: 183.489  Volume: 261.125
  Hydrophobic surface: 366.406  Hydrophilic surface: 163.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.