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PUBCHEM-ZINC05842565

 MMsINC code: MMs03411602
Type: Neutral
Formula: C7H16N2
SMILES:   NC1CCCCC1CN
InChI:   InChI=1/C7H16N2/c8-5-6-3-1-2-4-7(6)9/h6-7H,1-5,8-9H2/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.89825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.31896  SlogP: 0.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232659  Sterimol/B1: 2.23253  Sterimol/B2: 2.89355  Sterimol/B3: 3.48949
  Sterimol/B4: 5.40227  Sterimol/L: 9.90981 
 
 Surface and Volume Properties
  Accessible surface: 320.503  Positive charged surface: 274.239  Negative charged surface: 46.2638  Volume: 145.5
  Hydrophobic surface: 215.836  Hydrophilic surface: 104.667
 
 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


MMs03411603
PUBCHEM-ZINC05842565