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NCID-ZINC04216649

 MMsINC code: MMs02383249
Type: Tautomer
Formula: C28H26N7+
SMILES:   [n+]1(c2cc(N)ccc2c2c(cc(N=NNc3cc(ccc3)C(N)=N)cc2)c1-c1ccccc1
)CC
InChI:   InChI=1/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.565 g/mol  logS: -8.20716  SlogP: 6.21087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163991  Sterimol/B1: 2.05806  Sterimol/B2: 4.78899  Sterimol/B3: 6.51707
  Sterimol/B4: 7.65201  Sterimol/L: 21.3222 
 
 Surface and Volume Properties
  Accessible surface: 771.341  Positive charged surface: 448.497  Negative charged surface: 306.706  Volume: 449.875
  Hydrophobic surface: 535.864  Hydrophilic surface: 235.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02383248
NCID-ZINC04216649