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ACROSORGANICS-ZINC02567296

 MMsINC code: MMs00014448
Type: Ionized
Formula: C8H19N2+
SMILES:   [NH2+](C)C1CCCCC1NC
InChI:   InChI=1/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=13.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.254 g/mol  logS: -0.05595  SlogP: -0.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188547  Sterimol/B1: 2.5033  Sterimol/B2: 2.74795  Sterimol/B3: 3.26384
  Sterimol/B4: 7.46096  Sterimol/L: 9.39469 
 
 Surface and Volume Properties
  Accessible surface: 363.923  Positive charged surface: 337.652  Negative charged surface: 26.2716  Volume: 171.75
  Hydrophobic surface: 299.142  Hydrophilic surface: 64.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00014446
ACROSORGANICS-ZINC02567296