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NCID-ZINC05641768

 MMsINC code: MMs02482489
Type: Neutral
Formula: C32H34N8+2
SMILES:   [NH+](Cc1c2c([nH]c1N=Nc1c3c(ccc1)c(N=Nc1[nH]c4c(cccc4)c1C[NH
+](C)C)ccc3)cccc2)(C)C
InChI:   InChI=1/C32H32N8/c1-39(2)19-25-23-11-5-7-15-27(23)33-31(25)37-35-29-17-9-14-22-21(29)13-10-18-30(22)36-38-32-26(20-40(3)4)24-12-6-8-16-28(24)34-32/h5-18,33-34H,19-20H2,1-4H3/p+2/b37-35+,38-36+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.68 g/mol  logS: -7.9448  SlogP: 6.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044867  Sterimol/B1: 3.50335  Sterimol/B2: 3.81575  Sterimol/B3: 6.25589
  Sterimol/B4: 7.9125  Sterimol/L: 23.8794 
 
 Surface and Volume Properties
  Accessible surface: 883.851  Positive charged surface: 587.595  Negative charged surface: 277.474  Volume: 537.625
  Hydrophobic surface: 746.589  Hydrophilic surface: 137.262
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02482490
NCID-ZINC05641768