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ALFAAESAR-ZINC05225039

 MMsINC code: MMs00025408
Type: Neutral
Formula: C13H32N3+3
SMILES:   [NH+]1(CCCC[NH+](CCC[NH+](CCC1)C)C)C
InChI:   InChI=1/C13H29N3/c1-14-8-4-5-9-15(2)11-7-13-16(3)12-6-10-14/h4-13H2,1-3H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.42 g/mol  logS: -0.16696  SlogP: -2.8955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158173  Sterimol/B1: 2.11126  Sterimol/B2: 2.49016  Sterimol/B3: 4.59119
  Sterimol/B4: 9.0622  Sterimol/L: 11.7057 
 
 Surface and Volume Properties
  Accessible surface: 479.316  Positive charged surface: 471.098  Negative charged surface: 8.21746  Volume: 279.375
  Hydrophobic surface: 357.493  Hydrophilic surface: 121.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00025409
ALFAAESAR-ZINC05225039