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PUBCHEM-ZINC00538264

 MMsINC code: MMs02700697
Type: Neutral
Formula: C26H27N7+2
SMILES:   [n+]1(C)c(cc(nc1N)Nc1cc2c(c3c([n+](C)c2-c2ccc(N)cc2)cc(N)cc3
)cc1)C
InChI:   InChI=1/C26H25N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)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)=167.766 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: 0.0611927  Sterimol/B1: 3.1503  Sterimol/B2: 4.26627  Sterimol/B3: 4.43893
  Sterimol/B4: 8.52657  Sterimol/L: 18.1319 
 
 Surface and Volume Properties
  Accessible surface: 671.676  Positive charged surface: 465.151  Negative charged surface: 191.802  Volume: 426.875
  Hydrophobic surface: 432.117  Hydrophilic surface: 239.559
 
 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.