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ASINEX-ZINC04697753

 MMsINC code: MMs00361203
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(NC1CCCCCCC1)C(CC)CC
InChI:   InChI=1/C14H27NO/c1-3-12(4-2)14(16)15-13-10-8-6-5-7-9-11-13/h12-13H,3-11H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -3.70603  SlogP: 3.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137638  Sterimol/B1: 2.53925  Sterimol/B2: 3.27169  Sterimol/B3: 4.52576
  Sterimol/B4: 5.42563  Sterimol/L: 13.2241 
 
 Surface and Volume Properties
  Accessible surface: 468.43  Positive charged surface: 350.871  Negative charged surface: 117.559  Volume: 255.75
  Hydrophobic surface: 399.558  Hydrophilic surface: 68.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.