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CHEMDIV-ZINC06811567

 MMsINC code: MMs01039256
Type: Neutral
Formula: C8H16N2
SMILES:   N1CCC(NC2CC2)CC1
InChI:   InChI=1/C8H16N2/c1-2-7(1)10-8-3-5-9-6-4-8/h7-10H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.807907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -0.22918  SlogP: 0.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989946  Sterimol/B1: 2.50277  Sterimol/B2: 3.19914  Sterimol/B3: 3.27117
  Sterimol/B4: 4.41366  Sterimol/L: 10.9094 
 
 Surface and Volume Properties
  Accessible surface: 359.872  Positive charged surface: 299.371  Negative charged surface: 60.5007  Volume: 161.125
  Hydrophobic surface: 276.252  Hydrophilic surface: 83.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01039257
CHEMDIV-ZINC06811567