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PUBCHEM-ZINC05160161

 MMsINC code: MMs03215911
Type: Neutral
Formula: C25H24N7+
SMILES:   [n+]1(c2cc(N)ccc2c2c(cc(Nc3nc(nc(c3)C)N)cc2)c1-c1ccc(N)cc1)C
InChI:   InChI=1/C25H23N7/c1-14-11-23(31-25(28)29-14)30-18-8-10-19-20-9-7-17(27)12-22(20)32(2)24(21(19)13-18)15-3-5-16(26)6-4-15/h3-13H,1-2H3,(H6,26,27,28,29,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.516 g/mol  logS: -7.02831  SlogP: 4.43232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513009  Sterimol/B1: 3.43129  Sterimol/B2: 4.07485  Sterimol/B3: 4.36222
  Sterimol/B4: 8.43162  Sterimol/L: 18.1677 
 
 Surface and Volume Properties
  Accessible surface: 658.693  Positive charged surface: 434.854  Negative charged surface: 210.23  Volume: 405.625
  Hydrophobic surface: 419.053  Hydrophilic surface: 239.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.