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PUBCHEM-ZINC02582055

 MMsINC code: MMs02904135
Type: Neutral
Formula: C16H35N
SMILES:   N(CC(CCCC)CC)(CCCC)CCCC
InChI:   InChI=1/C16H35N/c1-5-9-12-16(8-4)15-17(13-10-6-2)14-11-7-3/h16H,5-15H2,1-4H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.463 g/mol  logS: -4.36846  SlogP: 5.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979298  Sterimol/B1: 3.20877  Sterimol/B2: 4.22645  Sterimol/B3: 6.33197
  Sterimol/B4: 6.7813  Sterimol/L: 14.693 
 
 Surface and Volume Properties
  Accessible surface: 576.113  Positive charged surface: 453.179  Negative charged surface: 122.934  Volume: 305
  Hydrophobic surface: 486.991  Hydrophilic surface: 89.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02904136
PUBCHEM-ZINC02582055