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PUBCHEM-ZINC05886708

MMsINC code: MMs03429311

Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C)C=1NC(=O)C(CC)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C14H16N2O2/c1-3-11-12(9-10-7-5-4-6-8-10)15-14(18-2)16-13(11)17/h4-8H,3,9H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -3.40376  SlogP: 2.02537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173961  Sterimol/B1: 2.48784  Sterimol/B2: 2.85918  Sterimol/B3: 4.39501
  Sterimol/B4: 9.39987  Sterimol/L: 11.3756 
 
 Surface and Volume Properties
  Accessible surface: 474.548  Positive charged surface: 320.592  Negative charged surface: 153.955  Volume: 242.125
  Hydrophobic surface: 354.048  Hydrophilic surface: 120.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.