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NCID-ZINC01608586

 MMsINC code: MMs02260012
Type: Neutral
Formula: C22H33N7+2
SMILES:   [nH+]1c2c(cc(Nc3nc(nc(c3)C)NCCC[NH+](CC)CC)cc2)c(N)cc1C
InChI:   InChI=1/C22H31N7/c1-5-29(6-2)11-7-10-24-22-26-16(4)13-21(28-22)27-17-8-9-20-18(14-17)19(23)12-15(3)25-20/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,23,25)(H2,24,26,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.555 g/mol  logS: -4.25902  SlogP: 2.11324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399273  Sterimol/B1: 2.34492  Sterimol/B2: 4.5975  Sterimol/B3: 5.4883
  Sterimol/B4: 9.28705  Sterimol/L: 20.4191 
 
 Surface and Volume Properties
  Accessible surface: 765.801  Positive charged surface: 578.391  Negative charged surface: 182.295  Volume: 414.75
  Hydrophobic surface: 551.604  Hydrophilic surface: 214.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02260014
NCID-ZINC01608586


MMs02260013
NCID-ZINC01608586