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PUBCHEM-ZINC05767867

 MMsINC code: MMs03380449
Type: Neutral
Formula: C7H16N2
SMILES:   NC1CCCC(N)C1C
InChI:   InChI=1/C7H16N2/c1-5-6(8)3-2-4-7(5)9/h5-7H,2-4,8-9H2,1H3/t5-,6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.13095  SlogP: 0.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318865  Sterimol/B1: 2.13434  Sterimol/B2: 2.18695  Sterimol/B3: 4.24589
  Sterimol/B4: 5.7346  Sterimol/L: 9.16209 
 
 Surface and Volume Properties
  Accessible surface: 315.019  Positive charged surface: 252.454  Negative charged surface: 62.5651  Volume: 144.375
  Hydrophobic surface: 191.129  Hydrophilic surface: 123.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03380450
PUBCHEM-ZINC05767867