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ASINEX-ZINC03882655

 MMsINC code: MMs00291729
Type: Tautomer
Formula: C12H28N3+3
SMILES:   [NH2+]1CCCCC1CC[NH+]1CC[NH+](CC1)C
InChI:   InChI=1/C12H25N3/c1-14-8-10-15(11-9-14)7-5-12-4-2-3-6-13-12/h12-13H,2-11H2,1H3/p+3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.377 g/mol  logS: -0.18485  SlogP: -3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075781  Sterimol/B1: 2.98972  Sterimol/B2: 3.19929  Sterimol/B3: 3.47774
  Sterimol/B4: 3.98499  Sterimol/L: 15.6365 
 
 Surface and Volume Properties
  Accessible surface: 480.539  Positive charged surface: 459.858  Negative charged surface: 20.681  Volume: 251.125
  Hydrophobic surface: 376.328  Hydrophilic surface: 104.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs00291728
ASINEX-ZINC03882655