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ACDBLOCKS-ZINC04234779

 MMsINC code: MMs00002039
Type: Tautomer
Formula: C11H24N2+2
SMILES:   [NH2+]1CCCC1C[NH+]1CCCCCC1
InChI:   InChI=1/C11H22N2/c1-2-4-9-13(8-3-1)10-11-6-5-7-12-11/h11-12H,1-10H2/p+2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.71489  SlogP: -0.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121847  Sterimol/B1: 3.0375  Sterimol/B2: 3.25392  Sterimol/B3: 3.93789
  Sterimol/B4: 4.83464  Sterimol/L: 12.73 
 
 Surface and Volume Properties
  Accessible surface: 423.423  Positive charged surface: 380.237  Negative charged surface: 43.1867  Volume: 216.375
  Hydrophobic surface: 361.246  Hydrophilic surface: 62.177
 
 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:


MMs00002038
ACDBLOCKS-ZINC04234779