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NCID-ZINC04428707

 MMsINC code: MMs02386966
Type: Tautomer
Formula: C30H52N6+4
SMILES:   [nH+]1c2c(ccc3c2[nH+]ccc3NC(CCC[NH+](CC)CC)C)c(NC(CCC[NH+](C
C)CC)C)cc1
InChI:   InChI=1/C30H48N6/c1-7-35(8-2)21-11-13-23(5)33-27-17-19-31-29-25(27)15-16-26-28(18-20-32-30(26)29)34-24(6)14-12-22-36(9-3)10-4/h15-20,23-24H,7-14,21-22H2,1-6H3,(H,31,33)(H,32,34)/p+4/t23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.788 g/mol  logS: -4.62344  SlogP: 2.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067742  Sterimol/B1: 2.29293  Sterimol/B2: 3.09238  Sterimol/B3: 6.25703
  Sterimol/B4: 10.7738  Sterimol/L: 21.7078 
 
 Surface and Volume Properties
  Accessible surface: 961.585  Positive charged surface: 769.428  Negative charged surface: 181.08  Volume: 559.375
  Hydrophobic surface: 710.867  Hydrophilic surface: 250.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02386965
NCID-ZINC04428707