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NCID-ZINC01562688

 MMsINC code: MMs02224605
Type: Neutral
Formula: C26H33N6+
SMILES:   [nH+]1c2c(ccc(N)c2)c(NCCCCCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C26H32N6/c1-17-13-23(21-9-7-19(27)15-25(21)31-17)29-11-5-3-4-6-12-30-24-14-18(2)32-26-16-20(28)8-10-22(24)26/h7-10,13-16H,3-6,11-12,27-28H2,1-2H3,(H,29,31)(H,30,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.592 g/mol  logS: -4.80045  SlogP: 5.06774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424583  Sterimol/B1: 1.969  Sterimol/B2: 2.38204  Sterimol/B3: 2.38311
  Sterimol/B4: 9.68498  Sterimol/L: 25.2221 
 
 Surface and Volume Properties
  Accessible surface: 820.18  Positive charged surface: 588.72  Negative charged surface: 221.103  Volume: 450
  Hydrophobic surface: 625.961  Hydrophilic surface: 194.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules


MMs02224606
NCID-ZINC01562688