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ENAMINE-ZINC03885454

MMsINC code: MMs01527267

Type: Neutral
Formula: C12H22N4
SMILES:   N(CCCCCCNCCC#N)CCC#N
InChI:   InChI=1/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.670289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.336 g/mol  logS: -0.45008  SlogP: 1.55337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188177  Sterimol/B1: 2.35775  Sterimol/B2: 2.37494  Sterimol/B3: 2.3759
  Sterimol/B4: 3.2298  Sterimol/L: 21.7851 
 
 Surface and Volume Properties
  Accessible surface: 548.134  Positive charged surface: 423.651  Negative charged surface: 124.483  Volume: 255.375
  Hydrophobic surface: 348.983  Hydrophilic surface: 199.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01527268
ENAMINE-ZINC03885454