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NCID-ZINC01655632

 MMsINC code: MMs02294215
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCCCNCC)CC
InChI:   InChI=1/C8H20N2/c1-3-9-7-5-6-8-10-4-2/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.18238  SlogP: 0.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310519  Sterimol/B1: 2.4183  Sterimol/B2: 2.46788  Sterimol/B3: 2.71348
  Sterimol/B4: 3.12467  Sterimol/L: 15.8137 
 
 Surface and Volume Properties
  Accessible surface: 419.348  Positive charged surface: 355.667  Negative charged surface: 63.6818  Volume: 180.375
  Hydrophobic surface: 334.88  Hydrophilic surface: 84.468
 
 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


MMs02294216
NCID-ZINC01655632