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ALFAAESAR-ZINC02146745

 MMsINC code: MMs00022589
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCC)CCNCCC
InChI:   InChI=1/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.86411 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: 0.0301628  Sterimol/B1: 2.6304  Sterimol/B2: 2.64176  Sterimol/B3: 2.67614
  Sterimol/B4: 3.08176  Sterimol/L: 15.7824 
 
 Surface and Volume Properties
  Accessible surface: 421.526  Positive charged surface: 352.851  Negative charged surface: 68.6753  Volume: 180
  Hydrophobic surface: 337.443  Hydrophilic surface: 84.083
 
 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


MMs00022590
ALFAAESAR-ZINC02146745