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ACROSORGANICS-ZINC05843329

 MMsINC code: MMs00018786
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73461 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: 0.23267  Sterimol/B1: 2.32765  Sterimol/B2: 3.09763  Sterimol/B3: 3.25677
  Sterimol/B4: 5.29859  Sterimol/L: 9.88321 
 
 Surface and Volume Properties
  Accessible surface: 318.816  Positive charged surface: 263.626  Negative charged surface: 55.1906  Volume: 146.375
  Hydrophobic surface: 218.029  Hydrophilic surface: 100.787
 
 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


MMs00018787
ACROSORGANICS-ZINC05843329