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ACROSORGANICS-ZINC01656877

 MMsINC code: MMs00010331
Type: Tautomer
Formula: C9H28N4+4
SMILES:   [NH2+](CCC[NH2+]CCC[NH3+])CCC[NH3+]
InChI:   InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.351 g/mol  logS: 0.98511  SlogP: -4.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200186  Sterimol/B1: 2.13811  Sterimol/B2: 2.38305  Sterimol/B3: 2.38548
  Sterimol/B4: 3.1691  Sterimol/L: 19.2338 
 
 Surface and Volume Properties
  Accessible surface: 513.865  Positive charged surface: 502.231  Negative charged surface: 11.6347  Volume: 231.875
  Hydrophobic surface: 284.321  Hydrophilic surface: 229.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs00010330
ACROSORGANICS-ZINC01656877