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PUBCHEM-ZINC06757145

 MMsINC code: MMs03852857
Type: Ionized
Formula: C23H32N4O2+2
SMILES:   O(CC(O)C[n+]1c2c(n(CC[NH+]3CCCCC3)c1N)cccc2)c1ccccc1
InChI:   InChI=1/C23H30N4O2/c24-23-26(16-15-25-13-7-2-8-14-25)21-11-5-6-12-22(21)27(23)17-19(28)18-29-20-9-3-1-4-10-20/h1,3-6,9-12,19,24,28H,2,7-8,13-18H2/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.16066  SlogP: 1.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464034  Sterimol/B1: 2.9727  Sterimol/B2: 3.71584  Sterimol/B3: 3.77667
  Sterimol/B4: 8.29814  Sterimol/L: 21.9071 
 
 Surface and Volume Properties
  Accessible surface: 725.956  Positive charged surface: 533.469  Negative charged surface: 192.487  Volume: 412.875
  Hydrophobic surface: 600.834  Hydrophilic surface: 125.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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:


MMs03852856
PUBCHEM-ZINC06757145