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PUBCHEM-ZINC05848493

 MMsINC code: MMs03415242
Type: Neutral
Formula: C9H20N2
SMILES:   N1CC(CCC1)CCCCN
InChI:   InChI=1/C9H20N2/c10-6-2-1-4-9-5-3-7-11-8-9/h9,11H,1-8,10H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.01403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.28286  SlogP: 1.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645358  Sterimol/B1: 2.57439  Sterimol/B2: 3.02274  Sterimol/B3: 3.15473
  Sterimol/B4: 4.54569  Sterimol/L: 13.4002 
 
 Surface and Volume Properties
  Accessible surface: 402.458  Positive charged surface: 356.451  Negative charged surface: 46.0067  Volume: 182.75
  Hydrophobic surface: 302.191  Hydrophilic surface: 100.267
 
 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


MMs03415243
PUBCHEM-ZINC05848493