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ACROSORGANICS-ZINC04262233

 MMsINC code: MMs00017343
Type: Neutral
Formula: C8H20N4
SMILES:   N1CCNCCNCCNCC1
InChI:   InChI=1/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.276 g/mol  logS: 1.19286  SlogP: -1.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212223  Sterimol/B1: 2.4324  Sterimol/B2: 3.21456  Sterimol/B3: 3.37855
  Sterimol/B4: 5.76172  Sterimol/L: 9.25545 
 
 Surface and Volume Properties
  Accessible surface: 368.059  Positive charged surface: 336.247  Negative charged surface: 31.8112  Volume: 188.375
  Hydrophobic surface: 289.737  Hydrophilic surface: 78.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00017345
ACROSORGANICS-ZINC04262233


MMs00017344
ACROSORGANICS-ZINC04262233