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NCID-ZINC05608490

 MMsINC code: MMs02480329
Type: Tautomer
Formula: C35H32N11+
SMILES:   [n+]1(c2cc(N=NNc3cc(ccc3)C(N)=N)ccc2c2c(cc(N=NNc3cc(ccc3)C(N
)=N)cc2)c1-c1ccccc1)CC
InChI:   InChI=1/C35H31N11/c1-2-46-32-21-28(43-45-41-26-13-7-11-24(19-26)35(38)39)15-17-30(32)29-16-14-27(20-31(29)33(46)22-8-4-3-5-9-22)42-44-40-25-12-6-10-23(18-25)34(36)37/h3-21H,2H2,1H3,(H7,36,37,38,39,40,42)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.718 g/mol  logS: -10.5293  SlogP: 8.02354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00811283  Sterimol/B1: 3.31037  Sterimol/B2: 3.56095  Sterimol/B3: 3.60558
  Sterimol/B4: 12.2285  Sterimol/L: 28.4176 
 
 Surface and Volume Properties
  Accessible surface: 989.435  Positive charged surface: 548.29  Negative charged surface: 425.488  Volume: 577.375
  Hydrophobic surface: 679.06  Hydrophilic surface: 310.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 4  Oprea's lead like rule: 0
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Parent related molecule:


MMs02480328
NCID-ZINC05608490