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ENAMINE-ZINC06650696

MMsINC code: MMs01691533

Type: Neutral
Formula: C14H16N2O2
SMILES:   O=C1NC(CC1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C14H16N2O2/c17-13-6-5-12(15-13)14(18)16-8-7-10-3-1-2-4-11(10)9-16/h1-4,12H,5-9H2,(H,15,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.01399  SlogP: 1.11627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883154  Sterimol/B1: 2.81492  Sterimol/B2: 3.58378  Sterimol/B3: 3.97074
  Sterimol/B4: 5.34885  Sterimol/L: 14.209 
 
 Surface and Volume Properties
  Accessible surface: 458.056  Positive charged surface: 289.952  Negative charged surface: 168.104  Volume: 236.25
  Hydrophobic surface: 351.932  Hydrophilic surface: 106.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.