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PUBCHEM-ZINC05712063

 MMsINC code: MMs03355587
Type: Ionized
Formula: C16H34N+
SMILES:   [NH+]1(CC(CC1)CCCCCC)CCCCCC
InChI:   InChI=1/C16H33N/c1-3-5-7-9-11-16-12-14-17(15-16)13-10-8-6-4-2/h16H,3-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.455 g/mol  logS: -4.86893  SlogP: 3.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218498  Sterimol/B1: 2.82084  Sterimol/B2: 2.88426  Sterimol/B3: 3.26844
  Sterimol/B4: 3.94872  Sterimol/L: 22.1653 
 
 Surface and Volume Properties
  Accessible surface: 600.106  Positive charged surface: 518.237  Negative charged surface: 81.8691  Volume: 301.75
  Hydrophobic surface: 533.378  Hydrophilic surface: 66.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03355586
PUBCHEM-ZINC05712063