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NCID-ZINC04806113

 MMsINC code: MMs02409054
Type: Tautomer
Formula: C23H43N7
SMILES:   [nH]1c2nc(nc(NCCCCCC)c2nc1NCCCCCC)NCCCCCC
InChI:   InChI=1/C23H43N7/c1-4-7-10-13-16-24-20-19-21(29-22(27-19)25-17-14-11-8-5-2)30-23(28-20)26-18-15-12-9-6-3/h4-18H2,1-3H3,(H4,24,25,26,27,28,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.50589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.646 g/mol  logS: -8.59998  SlogP: 6.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127745  Sterimol/B1: 1.969  Sterimol/B2: 2.37574  Sterimol/B3: 2.37578
  Sterimol/B4: 19.5241  Sterimol/L: 22.944 
 
 Surface and Volume Properties
  Accessible surface: 901.953  Positive charged surface: 756.314  Negative charged surface: 145.639  Volume: 460
  Hydrophobic surface: 679.848  Hydrophilic surface: 222.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02409053
NCID-ZINC04806113