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NCID-ZINC01648994

 MMsINC code: MMs02289033
Type: Neutral
Formula: C7H16N2
SMILES:   N(CCN1CCCC1)C
InChI:   InChI=1/C7H16N2/c1-8-4-7-9-5-2-3-6-9/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.19225  SlogP: 0.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700542  Sterimol/B1: 2.72709  Sterimol/B2: 2.90911  Sterimol/B3: 2.98699
  Sterimol/B4: 3.85261  Sterimol/L: 11.8572 
 
 Surface and Volume Properties
  Accessible surface: 351.954  Positive charged surface: 317.554  Negative charged surface: 34.4  Volume: 151.5
  Hydrophobic surface: 321.095  Hydrophilic surface: 30.859
 
 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


MMs02289035
NCID-ZINC01648994


MMs02289034
NCID-ZINC01648994