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ASINEX-ZINC01698304

 MMsINC code: MMs00255801
Type: Neutral
Formula: C7H16N2
SMILES:   NCC1CCN(CC1)C
InChI:   InChI=1/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.98413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.1915  SlogP: 0.2869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100548  Sterimol/B1: 2.71615  Sterimol/B2: 3.01909  Sterimol/B3: 3.34652
  Sterimol/B4: 4.12157  Sterimol/L: 10.8294 
 
 Surface and Volume Properties
  Accessible surface: 329.23  Positive charged surface: 301.533  Negative charged surface: 27.6971  Volume: 148.125
  Hydrophobic surface: 268.223  Hydrophilic surface: 61.007
 
 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


MMs00255802
ASINEX-ZINC01698304