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ACDBLOCKS-ZINC04234798

 MMsINC code: MMs00002061
Type: Tautomer
Formula: C11H24N2+2
SMILES:   [NH2+]1CCCC1C[NH+]1CCC(CC1)C
InChI:   InChI=1/C11H22N2/c1-10-4-7-13(8-5-10)9-11-3-2-6-12-11/h10-12H,2-9H2,1H3/p+2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -1.02834  SlogP: -0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104822  Sterimol/B1: 2.80779  Sterimol/B2: 2.97375  Sterimol/B3: 3.75652
  Sterimol/B4: 4.3678  Sterimol/L: 13.6459 
 
 Surface and Volume Properties
  Accessible surface: 428.554  Positive charged surface: 385.451  Negative charged surface: 43.1031  Volume: 214.875
  Hydrophobic surface: 343.069  Hydrophilic surface: 85.485
 
 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:


MMs00002060
ACDBLOCKS-ZINC04234798