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NCID-ZINC04994129

 MMsINC code: MMs02425438
Type: Tautomer
Formula: C8H20N2+2
SMILES:   [NH3+]C1CC(CC([NH3+])C1)(C)C
InChI:   InChI=1/C8H18N2/c1-8(2)4-6(9)3-7(10)5-8/h6-7H,3-5,9-10H2,1-2H3/p+2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.91084  SlogP: -0.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360741  Sterimol/B1: 2.46961  Sterimol/B2: 2.8187  Sterimol/B3: 4.08788
  Sterimol/B4: 5.61904  Sterimol/L: 9.46447 
 
 Surface and Volume Properties
  Accessible surface: 351.466  Positive charged surface: 309.096  Negative charged surface: 42.3691  Volume: 169
  Hydrophobic surface: 198.393  Hydrophilic surface: 153.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02425437
NCID-ZINC04994129