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PUBCHEM-ZINC00609554

 MMsINC code: MMs02711977
Type: Neutral
Formula: C14H18N2O2
SMILES:   O=C1N(N2CCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C14H18N2O2/c17-13-11-9-4-5-10(8-9)12(11)14(18)16(13)15-6-2-1-3-7-15/h4-5,9-12H,1-3,6-8H2/t9-,10+,11+,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -1.06493  SlogP: 1.1944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128767  Sterimol/B1: 3.48936  Sterimol/B2: 3.50759  Sterimol/B3: 4.12327
  Sterimol/B4: 4.33541  Sterimol/L: 13.4465 
 
 Surface and Volume Properties
  Accessible surface: 442.365  Positive charged surface: 317.701  Negative charged surface: 124.664  Volume: 236.625
  Hydrophobic surface: 350.297  Hydrophilic surface: 92.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.