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PUBCHEM-ZINC05673268

 MMsINC code: MMs03342978
Type: Neutral
Formula: C16H28N2O2
SMILES:   O=C(N1CC(CC(C1)C)C)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C16H28N2O2/c1-11-5-12(2)8-17(7-11)15(19)16(20)18-9-13(3)6-14(4)10-18/h11-14H,5-10H2,1-4H3/t11-,12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.412 g/mol  logS: -2.03908  SlogP: 1.9954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118918  Sterimol/B1: 2.23816  Sterimol/B2: 2.50057  Sterimol/B3: 5.44245
  Sterimol/B4: 7.04568  Sterimol/L: 14.045 
 
 Surface and Volume Properties
  Accessible surface: 534.031  Positive charged surface: 398.811  Negative charged surface: 135.221  Volume: 296
  Hydrophobic surface: 404.404  Hydrophilic surface: 129.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.