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ACROSORGANICS-ZINC04262085

 MMsINC code: MMs00017223
Type: Ionized
Formula: C10H26N4+2
SMILES:   [NH2+]1CCCNCC[NH2+]CCCNCC1
InChI:   InChI=1/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.346 g/mol  logS: 0.8381  SlogP: -2.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135194  Sterimol/B1: 2.56329  Sterimol/B2: 3.08648  Sterimol/B3: 3.43513
  Sterimol/B4: 7.36277  Sterimol/L: 10.5903 
 
 Surface and Volume Properties
  Accessible surface: 427.175  Positive charged surface: 414.737  Negative charged surface: 12.4377  Volume: 231
  Hydrophobic surface: 345.348  Hydrophilic surface: 81.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00017221
ACROSORGANICS-ZINC04262085