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PUBCHEM-ZINC06040790

 MMsINC code: MMs03508759
Type: Neutral
Formula: C19H36N2O2
SMILES:   O=C(N1CCCN(CC1)C(=O)CCCCCC)CCCCCC
InChI:   InChI=1/C19H36N2O2/c1-3-5-7-9-12-18(22)20-14-11-15-21(17-16-20)19(23)13-10-8-6-4-2/h3-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.509 g/mol  logS: -4.61433  SlogP: 3.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939506  Sterimol/B1: 2.3493  Sterimol/B2: 3.16385  Sterimol/B3: 4.32693
  Sterimol/B4: 11.7565  Sterimol/L: 15.5997 
 
 Surface and Volume Properties
  Accessible surface: 666.666  Positive charged surface: 541.57  Negative charged surface: 125.096  Volume: 362.5
  Hydrophobic surface: 570.737  Hydrophilic surface: 95.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.