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ACROSORGANICS-ZINC02534754

 MMsINC code: MMs00013988
Type: Tautomer
Formula: C8H22N2+2
SMILES:   [NH2+](C(C)C)CC[NH2+]C(C)C
InChI:   InChI=1/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.38448  SlogP: -1.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548724  Sterimol/B1: 2.60319  Sterimol/B2: 2.95325  Sterimol/B3: 2.96966
  Sterimol/B4: 4.66899  Sterimol/L: 13.3788 
 
 Surface and Volume Properties
  Accessible surface: 410.805  Positive charged surface: 333.41  Negative charged surface: 77.3955  Volume: 187.375
  Hydrophobic surface: 280.283  Hydrophilic surface: 130.522
 
 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:


MMs00013987
ACROSORGANICS-ZINC02534754