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PUBCHEM-ZINC06250001

 MMsINC code: MMs03638288
Type: Neutral
Formula: C18H32N2O2
SMILES:   O=C(N1CC(CCC1)C)CCCCC(=O)N1CC(CCC1)C
InChI:   InChI=1/C18H32N2O2/c1-15-7-5-11-19(13-15)17(21)9-3-4-10-18(22)20-12-6-8-16(2)14-20/h15-16H,3-14H2,1-2H3/t15-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.466 g/mol  logS: -1.80292  SlogP: 3.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288621  Sterimol/B1: 2.49289  Sterimol/B2: 2.96016  Sterimol/B3: 3.53251
  Sterimol/B4: 5.67977  Sterimol/L: 19.6799 
 
 Surface and Volume Properties
  Accessible surface: 618.41  Positive charged surface: 499.179  Negative charged surface: 119.231  Volume: 334.625
  Hydrophobic surface: 516.683  Hydrophilic surface: 101.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.