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AURORAFEINCHEMIE-ZINC02598942

 MMsINC code: MMs00455139
Type: Neutral
Formula: C8H18N2
SMILES:   N(CC1N(CCC1)CC)C
InChI:   InChI=1/C8H18N2/c1-3-10-6-4-5-8(10)7-9-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.13496  SlogP: 0.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120033  Sterimol/B1: 2.4863  Sterimol/B2: 2.91914  Sterimol/B3: 3.13589
  Sterimol/B4: 6.39447  Sterimol/L: 10.7056 
 
 Surface and Volume Properties
  Accessible surface: 364.476  Positive charged surface: 318.299  Negative charged surface: 46.1763  Volume: 165.75
  Hydrophobic surface: 319.13  Hydrophilic surface: 45.346
 
 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


MMs00455140
AURORAFEINCHEMIE-ZINC02598942


MMs00455141
AURORAFEINCHEMIE-ZINC02598942