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NCID-ZINC04429616

 MMsINC code: MMs02387581
Type: Neutral
Formula: C12H28N2+2
SMILES:   [N+](CCC1[N+](CCCC1)(C)C)(C)(C)C
InChI:   InChI=1/C12H28N2/c1-13(2,3)11-9-12-8-6-7-10-14(12,4)5/h12H,6-11H2,1-5H3/q+2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -0.08148  SlogP: 1.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156774  Sterimol/B1: 2.1676  Sterimol/B2: 2.55964  Sterimol/B3: 4.00178
  Sterimol/B4: 6.57863  Sterimol/L: 12.4443 
 
 Surface and Volume Properties
  Accessible surface: 429.453  Positive charged surface: 407.017  Negative charged surface: 22.4359  Volume: 237
  Hydrophobic surface: 340.191  Hydrophilic surface: 89.262
 
 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: no related molecules available.