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NCID-ZINC01605641

 MMsINC code: MMs02257829
Type: Neutral
Formula: C26H27N7+2
SMILES:   [n+]1(C)c(Nc2cc3c(c4c([n+](C)c3-c3ccc(N)cc3)cc(N)cc4)cc2)cc(
nc1N)C
InChI:   InChI=1/C26H25N7/c1-15-12-24(33(3)26(29)30-15)31-19-9-11-20-21-10-8-18(28)13-23(21)32(2)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14H,1-3H3,(H5,27,28,29,30,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.551 g/mol  logS: -6.89793  SlogP: 4.22102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889386  Sterimol/B1: 2.2138  Sterimol/B2: 6.13428  Sterimol/B3: 6.49396
  Sterimol/B4: 6.77961  Sterimol/L: 17.9191 
 
 Surface and Volume Properties
  Accessible surface: 677.613  Positive charged surface: 464.63  Negative charged surface: 198.532  Volume: 424.125
  Hydrophobic surface: 415.577  Hydrophilic surface: 262.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.