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ACROSORGANICS-ZINC04226735

 MMsINC code: MMs00016760
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-/m1/s1

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Potential Energy
Epot(MMFF94)=8.75538 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: 0.0975984  Sterimol/B1: 2.1691  Sterimol/B2: 2.77281  Sterimol/B3: 3.1789
  Sterimol/B4: 6.67052  Sterimol/L: 12.2048 
 
 Surface and Volume Properties
  Accessible surface: 389.052  Positive charged surface: 327.447  Negative charged surface: 61.6049  Volume: 184.125
  Hydrophobic surface: 301.078  Hydrophilic surface: 87.974
 
 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


MMs00016761
ACROSORGANICS-ZINC04226735