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PUBCHEM-ZINC01456852

 MMsINC code: MMs02807877
Type: Neutral
Formula: C12H20N2O2
SMILES:   O=C1N(CCCCC1CN1CCCC1=O)C
InChI:   InChI=1/C12H20N2O2/c1-13-7-3-2-5-10(12(13)16)9-14-8-4-6-11(14)15/h10H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -0.46686  SlogP: 0.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135462  Sterimol/B1: 2.34758  Sterimol/B2: 3.20154  Sterimol/B3: 3.76289
  Sterimol/B4: 6.03814  Sterimol/L: 12.3717 
 
 Surface and Volume Properties
  Accessible surface: 428.867  Positive charged surface: 338.217  Negative charged surface: 90.6495  Volume: 226.125
  Hydrophobic surface: 366.518  Hydrophilic surface: 62.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.