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ACDBLOCKS-ZINC04234847

 MMsINC code: MMs00002103
Type: Tautomer
Formula: C10H22N2+2
SMILES:   [NH2+]1CCCCC1C[NH+]1CCCC1
InChI:   InChI=1/C10H20N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h10-11H,1-9H2/p+2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.51312  SlogP: -1.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123341  Sterimol/B1: 2.23386  Sterimol/B2: 3.14253  Sterimol/B3: 3.57409
  Sterimol/B4: 4.82136  Sterimol/L: 12.5983 
 
 Surface and Volume Properties
  Accessible surface: 401.088  Positive charged surface: 364.075  Negative charged surface: 37.0128  Volume: 200
  Hydrophobic surface: 337.153  Hydrophilic surface: 63.935
 
 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:


MMs00002102
ACDBLOCKS-ZINC04234847