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ACROSORGANICS-ZINC01713176

MMsINC code: MMs00011560

Type: Neutral
Formula: C8H20N+
SMILES:   [NH+](C(C)C)(C(C)C)CC
InChI:   InChI=1/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -1.10009  SlogP: 0.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468673  Sterimol/B1: 2.45641  Sterimol/B2: 3.13998  Sterimol/B3: 4.34426
  Sterimol/B4: 5.79617  Sterimol/L: 9.12974 
 
 Surface and Volume Properties
  Accessible surface: 348.94  Positive charged surface: 261.863  Negative charged surface: 87.0778  Volume: 169.75
  Hydrophobic surface: 253.656  Hydrophilic surface: 95.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00011561
ACROSORGANICS-ZINC01713176