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IBS-ZINC01813481

 MMsINC code: MMs01776459
Type: Neutral
Formula: C24H35N5+2
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(CCCC)c2NCCC[NH+](CC)CC
InChI:   InChI=1/C24H33N5/c1-5-8-12-19-18(4)20(17-25)24-27-21-13-9-10-14-22(21)29(24)23(19)26-15-11-16-28(6-2)7-3/h9-10,13-14H,5-8,11-12,15-16H2,1-4H3,(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.579 g/mol  logS: -6.76677  SlogP: 3.15597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202848  Sterimol/B1: 2.47465  Sterimol/B2: 3.64307  Sterimol/B3: 6.9762
  Sterimol/B4: 9.96717  Sterimol/L: 16.7224 
 
 Surface and Volume Properties
  Accessible surface: 723.362  Positive charged surface: 518.548  Negative charged surface: 204.814  Volume: 430.75
  Hydrophobic surface: 519.766  Hydrophilic surface: 203.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01776460
IBS-ZINC01813481