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IBS-ZINC02090219

 MMsINC code: MMs01782021
Type: Tautomer
Formula: C13H30N2+2
SMILES:   [NH+](CCC[NH2+]C(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C13H28N2/c1-12(2)8-6-9-13(3)14-10-7-11-15(4)5/h8,13-14H,6-7,9-11H2,1-5H3/p+2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.397 g/mol  logS: -1.60319  SlogP: 0.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650994  Sterimol/B1: 2.09208  Sterimol/B2: 3.12379  Sterimol/B3: 3.90463
  Sterimol/B4: 6.6419  Sterimol/L: 16.9127 
 
 Surface and Volume Properties
  Accessible surface: 544.392  Positive charged surface: 462.709  Negative charged surface: 81.6836  Volume: 270.875
  Hydrophobic surface: 438.408  Hydrophilic surface: 105.984
 
 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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Parent related molecule:


MMs01782020
IBS-ZINC02090219