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NCID-ZINC01750946

 MMsINC code: MMs02362090
Type: Neutral
Formula: C12H20N2O2
SMILES:   O=C1NC(=O)NC(CCC)=C1CCCCC
InChI:   InChI=1/C12H20N2O2/c1-3-5-6-8-9-10(7-4-2)13-12(16)14-11(9)15/h3-8H2,1-2H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -3.51403  SlogP: 2.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875916  Sterimol/B1: 2.94239  Sterimol/B2: 3.48002  Sterimol/B3: 5.09733
  Sterimol/B4: 5.67555  Sterimol/L: 13.4204 
 
 Surface and Volume Properties
  Accessible surface: 469.892  Positive charged surface: 324.527  Negative charged surface: 145.364  Volume: 232
  Hydrophobic surface: 280.176  Hydrophilic surface: 189.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.