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PUBCHEM-ZINC01433213

 MMsINC code: MMs02805164
Type: Neutral
Formula: C7H16N2
SMILES:   N1CCC(CC1)CCN
InChI:   InChI=1/C7H16N2/c8-4-1-7-2-5-9-6-3-7/h7,9H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.88745 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: 0.133258  Sterimol/B1: 2.44469  Sterimol/B2: 2.75056  Sterimol/B3: 3.08312
  Sterimol/B4: 5.2453  Sterimol/L: 10.5264 
 
 Surface and Volume Properties
  Accessible surface: 333.763  Positive charged surface: 294.82  Negative charged surface: 38.9425  Volume: 146.375
  Hydrophobic surface: 237.132  Hydrophilic surface: 96.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02805165
PUBCHEM-ZINC01433213