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NCID-ZINC05600314

 MMsINC code: MMs02478931
Type: Neutral
Formula: C9H20N2+2
SMILES:   [NH3+]C1C2C(CC1)CCCC2[NH3+]
InChI:   InChI=1/C9H18N2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6-9H,1-5,10-11H2/p+2/t6-,7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=53.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.69712  SlogP: -0.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.431187  Sterimol/B1: 2.50637  Sterimol/B2: 2.60332  Sterimol/B3: 4.36675
  Sterimol/B4: 5.70589  Sterimol/L: 9.11114 
 
 Surface and Volume Properties
  Accessible surface: 351.962  Positive charged surface: 315.125  Negative charged surface: 36.8376  Volume: 177.875
  Hydrophobic surface: 247.498  Hydrophilic surface: 104.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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


MMs02478932
NCID-ZINC05600314


MMs02478933
NCID-ZINC05600314