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OAKWOOD-ZINC04298937

 MMsINC code: MMs02552520
Type: Neutral
Formula: C13H32N2+2
SMILES:   [NH+](CC([NH3+])C)(CCCCC)CCCCC
InChI:   InChI=1/C13H30N2/c1-4-6-8-10-15(12-13(3)14)11-9-7-5-2/h13H,4-12,14H2,1-3H3/p+2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.413 g/mol  logS: -2.57706  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976139  Sterimol/B1: 2.87381  Sterimol/B2: 3.28664  Sterimol/B3: 3.52826
  Sterimol/B4: 9.18899  Sterimol/L: 15.3591 
 
 Surface and Volume Properties
  Accessible surface: 555.225  Positive charged surface: 466.372  Negative charged surface: 88.8529  Volume: 277.375
  Hydrophobic surface: 424.099  Hydrophilic surface: 131.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02552522
OAKWOOD-ZINC04298937


MMs02552521
OAKWOOD-ZINC04298937