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ACROSORGANICS-ZINC01731052

 MMsINC code: MMs00011721
Type: Neutral
Formula: C8H22N4
SMILES:   N(CCCN)CCNCCCN
InChI:   InChI=1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.79205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: 1.08932  SlogP: -1.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209875  Sterimol/B1: 2.37887  Sterimol/B2: 2.5164  Sterimol/B3: 2.9415
  Sterimol/B4: 3.19783  Sterimol/L: 17.7563 
 
 Surface and Volume Properties
  Accessible surface: 461.273  Positive charged surface: 414.995  Negative charged surface: 46.2782  Volume: 203.25
  Hydrophobic surface: 292.845  Hydrophilic surface: 168.428
 
 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


MMs00011722
ACROSORGANICS-ZINC01731052


MMs00011723
ACROSORGANICS-ZINC01731052