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PUBCHEM-ZINC05480417

 MMsINC code: MMs03281384
Type: Ionized
Formula: C22H46N6O2+2
SMILES:   O=C(NCCN1CC[NH2+]CC1)CCCCCCCCC(=O)NCCN1CC[NH2+]CC1
InChI:   InChI=1/C22H44N6O2/c29-21(25-13-19-27-15-9-23-10-16-27)7-5-3-1-2-4-6-8-22(30)26-14-20-28-17-11-24-12-18-28/h23-24H,1-20H2,(H,25,29)(H,26,30)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.65 g/mol  logS: -1.7425  SlogP: -1.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192003  Sterimol/B1: 2.51716  Sterimol/B2: 3.81532  Sterimol/B3: 3.91979
  Sterimol/B4: 5.26897  Sterimol/L: 29.2801 
 
 Surface and Volume Properties
  Accessible surface: 875.605  Positive charged surface: 801.402  Negative charged surface: 74.2033  Volume: 464.25
  Hydrophobic surface: 660.39  Hydrophilic surface: 215.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03281383
PUBCHEM-ZINC05480417