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NCID-ZINC05837330

 MMsINC code: MMs02504844
Type: Neutral
Formula: C32H48N8
SMILES:   N12C(NCCC1)c1ccc(C3N(CCCN3)CCN3C(NCCC3)c3ccc(C4N(CCCN4)CC2)c
c3)cc1
InChI:   InChI=1/C32H48N8/c1-13-33-29-25-5-7-26(8-6-25)31-35-15-3-19-39(31)23-24-40-20-4-16-36-32(40)28-11-9-27(10-12-28)30-34-14-2-18-38(30)22-21-37(29)17-1/h5-12,29-36H,1-4,13-24H2/t29-,30-,31-,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.792 g/mol  logS: -2.80698  SlogP: 2.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755683  Sterimol/B1: 2.89055  Sterimol/B2: 3.8375  Sterimol/B3: 4.82028
  Sterimol/B4: 9.49834  Sterimol/L: 16.0536 
 
 Surface and Volume Properties
  Accessible surface: 782.106  Positive charged surface: 661.394  Negative charged surface: 120.712  Volume: 556.875
  Hydrophobic surface: 711.087  Hydrophilic surface: 71.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02504845
NCID-ZINC05837330