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PUBCHEM-ZINC06120458

 MMsINC code: MMs03548658
Type: Neutral
Formula: C15H29NO
SMILES:   O=C(N(C(CC)C)C(CC)C)C1CCCCC1
InChI:   InChI=1/C15H29NO/c1-5-12(3)16(13(4)6-2)15(17)14-10-8-7-9-11-14/h12-14H,5-11H2,1-4H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.403 g/mol  logS: -3.22402  SlogP: 3.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266858  Sterimol/B1: 2.54488  Sterimol/B2: 3.5102  Sterimol/B3: 5.15577
  Sterimol/B4: 7.33486  Sterimol/L: 11.8855 
 
 Surface and Volume Properties
  Accessible surface: 468.91  Positive charged surface: 346.957  Negative charged surface: 121.953  Volume: 273
  Hydrophobic surface: 391.236  Hydrophilic surface: 77.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.