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ACROSORGANICS-ZINC02567876

 MMsINC code: MMs00014482
Type: Neutral
Formula: C9H20N2
SMILES:   NCCCN1CCCCC1C
InChI:   InChI=1/C9H20N2/c1-9-5-2-3-7-11(9)8-4-6-10/h9H,2-8,10H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.46292  SlogP: 1.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879331  Sterimol/B1: 2.13981  Sterimol/B2: 2.73791  Sterimol/B3: 3.11571
  Sterimol/B4: 6.70953  Sterimol/L: 12.1803 
 
 Surface and Volume Properties
  Accessible surface: 389.062  Positive charged surface: 330.574  Negative charged surface: 58.4873  Volume: 182.25
  Hydrophobic surface: 301.98  Hydrophilic surface: 87.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00014483
ACROSORGANICS-ZINC02567876