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CHEMDIV-ZINC02497926

 MMsINC code: MMs00881858
Type: Neutral
Formula: C17H26N2O2
SMILES:   o1nc(cc1C)C(=O)N(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C17H26N2O2/c1-13-12-16(18-21-13)17(20)19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h12,14-15H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.47996  SlogP: 4.09062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143058  Sterimol/B1: 2.40711  Sterimol/B2: 3.62806  Sterimol/B3: 3.67178
  Sterimol/B4: 8.05142  Sterimol/L: 14.2071 
 
 Surface and Volume Properties
  Accessible surface: 517.516  Positive charged surface: 377.116  Negative charged surface: 140.4  Volume: 295.875
  Hydrophobic surface: 496.805  Hydrophilic surface: 20.711
 
 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.