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ACROSORGANICS-ZINC01718835

 MMsINC code: MMs00011621
Type: Tautomer
Formula: C8H22N2+2
SMILES:   [NH+](CC[NH2+]CC)(CC)CC
InChI:   InChI=1/C8H20N2/c1-4-9-7-8-10(5-2)6-3/h9H,4-8H2,1-3H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.18822  SlogP: -1.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085544  Sterimol/B1: 2.7518  Sterimol/B2: 3.21867  Sterimol/B3: 3.29295
  Sterimol/B4: 4.77228  Sterimol/L: 13.2419 
 
 Surface and Volume Properties
  Accessible surface: 401.616  Positive charged surface: 340.831  Negative charged surface: 60.7858  Volume: 186.5
  Hydrophobic surface: 281.506  Hydrophilic surface: 120.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00011620
ACROSORGANICS-ZINC01718835