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PUBCHEM-ZINC06824436

MMsINC code: MMs03868878

Type: Neutral
Formula: C17H28N2O2
SMILES:   O=C1N(CC(C1)C(=O)N1CCCCC1C)C1CCCCC1
InChI:   InChI=1/C17H28N2O2/c1-13-7-5-6-10-18(13)17(21)14-11-16(20)19(12-14)15-8-3-2-4-9-15/h13-15H,2-12H2,1H3/t13-,14+/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.06344  SlogP: 2.5686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692808  Sterimol/B1: 2.34576  Sterimol/B2: 3.33407  Sterimol/B3: 3.85927
  Sterimol/B4: 6.87085  Sterimol/L: 15.9263 
 
 Surface and Volume Properties
  Accessible surface: 528.879  Positive charged surface: 419.825  Negative charged surface: 109.054  Volume: 300.125
  Hydrophobic surface: 474.328  Hydrophilic surface: 54.551
 
 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.