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PUBCHEM-ZINC05847873

 MMsINC code: MMs03414853
Type: Neutral
Formula: C22H50N8
SMILES:   N1CCCNCCNCCCN(CC1)CCN1CCCNCCNCCCNCC1
InChI:   InChI=1/C22H50N8/c1-5-23-11-13-25-9-3-17-29(19-15-27-7-1)21-22-30-18-4-10-26-14-12-24-6-2-8-28-16-20-30/h23-28H,1-22H2

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Potential Energy
Epot(MMFF94)=320.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.698 g/mol  logS: 0.90728  SlogP: -1.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353319  Sterimol/B1: 2.69949  Sterimol/B2: 4.08039  Sterimol/B3: 6.54426
  Sterimol/B4: 7.94594  Sterimol/L: 13.9096 
 
 Surface and Volume Properties
  Accessible surface: 648.629  Positive charged surface: 589.497  Negative charged surface: 59.1313  Volume: 465.25
  Hydrophobic surface: 543.866  Hydrophilic surface: 104.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03414854
PUBCHEM-ZINC05847873