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MAYBRIDGE-ZINC02541773

 MMsINC code: MMs02159603
Type: Neutral
Formula: C8H18N2
SMILES:   NCC1CCN(CC1)CC
InChI:   InChI=1/C8H18N2/c1-2-10-5-3-8(7-9)4-6-10/h8H,2-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.42422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.13571  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950685  Sterimol/B1: 2.53839  Sterimol/B2: 2.56916  Sterimol/B3: 3.43152
  Sterimol/B4: 4.6935  Sterimol/L: 11.9479 
 
 Surface and Volume Properties
  Accessible surface: 357.994  Positive charged surface: 308.544  Negative charged surface: 49.4502  Volume: 164.625
  Hydrophobic surface: 274.39  Hydrophilic surface: 83.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02159604
MAYBRIDGE-ZINC02541773