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NCID-ZINC01657861

MMsINC code: MMs02295945

Type: Neutral
Formula: C8H19N3
SMILES:   N1CCCNCCNCCC1
InChI:   InChI=1/C8H19N3/c1-3-9-4-2-6-11-8-7-10-5-1/h9-11H,1-8H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: 0.55626  SlogP: -0.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231332  Sterimol/B1: 2.20293  Sterimol/B2: 2.87872  Sterimol/B3: 3.03381
  Sterimol/B4: 6.82262  Sterimol/L: 9.73011 
 
 Surface and Volume Properties
  Accessible surface: 350.397  Positive charged surface: 314.672  Negative charged surface: 35.7254  Volume: 176.375
  Hydrophobic surface: 297.303  Hydrophilic surface: 53.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02295947
NCID-ZINC01657861


MMs02295946
NCID-ZINC01657861