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PUBCHEM-ZINC04202875

 MMsINC code: MMs03099132
Type: Neutral
Formula: C7H16N2
SMILES:   N1CC(CCC1)CCN
InChI:   InChI=1/C7H16N2/c8-4-3-7-2-1-5-9-6-7/h7,9H,1-6,8H2/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.65884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.12068  SlogP: 0.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112135  Sterimol/B1: 2.57189  Sterimol/B2: 2.89408  Sterimol/B3: 3.28524
  Sterimol/B4: 4.34927  Sterimol/L: 10.9815 
 
 Surface and Volume Properties
  Accessible surface: 332.101  Positive charged surface: 290.929  Negative charged surface: 41.1718  Volume: 148.25
  Hydrophobic surface: 237.46  Hydrophilic surface: 94.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03099133
PUBCHEM-ZINC04202875