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ACDBLOCKS-ZINC04234847

 MMsINC code: MMs00002102
Type: Neutral
Formula: C10H20N2
SMILES:   N1CCCCC1CN1CCCC1
InChI:   InChI=1/C10H20N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h10-11H,1-9H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.5619  SlogP: 1.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12198  Sterimol/B1: 2.61475  Sterimol/B2: 3.00493  Sterimol/B3: 4.07237
  Sterimol/B4: 4.29009  Sterimol/L: 12.1812 
 
 Surface and Volume Properties
  Accessible surface: 395.055  Positive charged surface: 344.561  Negative charged surface: 50.4939  Volume: 190.875
  Hydrophobic surface: 377.641  Hydrophilic surface: 17.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00002103
ACDBLOCKS-ZINC04234847