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IBS-ZINC02364396

 MMsINC code: MMs01844228
Type: Neutral
Formula: C16H24N2O2
SMILES:   OC(CC)(CC)C(=O)NN\C(=C/CC)\c1ccccc1
InChI:   InChI=1/C16H24N2O2/c1-4-10-14(13-11-8-7-9-12-13)17-18-15(19)16(20,5-2)6-3/h7-12,17,20H,4-6H2,1-3H3,(H,18,19)/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -3.17767  SlogP: 2.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109398  Sterimol/B1: 2.56858  Sterimol/B2: 2.98673  Sterimol/B3: 4.41358
  Sterimol/B4: 9.41906  Sterimol/L: 13.9517 
 
 Surface and Volume Properties
  Accessible surface: 533.28  Positive charged surface: 341.552  Negative charged surface: 191.729  Volume: 292.75
  Hydrophobic surface: 400.558  Hydrophilic surface: 132.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.