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IBS-ZINC04338793

 MMsINC code: MMs01885289
Type: Tautomer
Formula: C14H28N2+2
SMILES:   [NH3+]C(C)C12CC3(CC(C1)CC(C2)C3)C([NH3+])C
InChI:   InChI=1/C14H26N2/c1-9(15)13-4-11-3-12(5-13)7-14(6-11,8-13)10(2)16/h9-12H,3-8,15-16H2,1-2H3/p+2/t9-,10-,11-,12+,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -2.23083  SlogP: 0.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249481  Sterimol/B1: 3.18198  Sterimol/B2: 3.51867  Sterimol/B3: 4.33559
  Sterimol/B4: 4.99251  Sterimol/L: 12.3831 
 
 Surface and Volume Properties
  Accessible surface: 434.749  Positive charged surface: 376.767  Negative charged surface: 57.982  Volume: 253
  Hydrophobic surface: 291.464  Hydrophilic surface: 143.285
 
 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:


MMs01885288
IBS-ZINC04338793