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PUBCHEM-ZINC05957792

 MMsINC code: MMs03460539
Type: Ionized
Formula: C24H35N5+2
SMILES:   [NH+](CCN1CC[NH+](CC1)CCCNc1c2c(ncc1)cc1c(c2)cccc1)(C)C
InChI:   InChI=1/C24H33N5/c1-27(2)12-13-29-16-14-28(15-17-29)11-5-9-25-23-8-10-26-24-19-21-7-4-3-6-20(21)18-22(23)24/h3-4,6-8,10,18-19H,5,9,11-17H2,1-2H3,(H,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.579 g/mol  logS: -3.64326  SlogP: 0.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229058  Sterimol/B1: 2.14336  Sterimol/B2: 5.05998  Sterimol/B3: 5.2784
  Sterimol/B4: 6.99567  Sterimol/L: 22.7336 
 
 Surface and Volume Properties
  Accessible surface: 752.17  Positive charged surface: 601.695  Negative charged surface: 134.345  Volume: 428.375
  Hydrophobic surface: 638.876  Hydrophilic surface: 113.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03460538
PUBCHEM-ZINC05957792