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ASINEX-ZINC04384256

 MMsINC code: MMs00328855
Type: Neutral
Formula: C7H16N2
SMILES:   N(CC1CCN(C1)C)C
InChI:   InChI=1/C7H16N2/c1-8-5-7-3-4-9(2)6-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.31769  SlogP: 0.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100501  Sterimol/B1: 2.52974  Sterimol/B2: 3.17193  Sterimol/B3: 3.35814
  Sterimol/B4: 4.5811  Sterimol/L: 11.2749 
 
 Surface and Volume Properties
  Accessible surface: 347.324  Positive charged surface: 330.71  Negative charged surface: 16.6142  Volume: 151.5
  Hydrophobic surface: 320.774  Hydrophilic surface: 26.55
 
 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


MMs00328856
ASINEX-ZINC04384256