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PUBCHEM-ZINC05962621

 MMsINC code: MMs03462867
Type: Ionized
Formula: C26H40NO+
SMILES:   OC(C[NH+](CCC(C)C)CCC(C)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C26H39NO/c1-19(2)13-15-27(16-14-20(3)4)18-26(28)25-17-21-9-5-6-10-22(21)23-11-7-8-12-24(23)25/h7-8,11-12,17,19-20,26,28H,5-6,9-10,13-16,18H2,1-4H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.612 g/mol  logS: -7.90236  SlogP: 4.82454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547748  Sterimol/B1: 2.17511  Sterimol/B2: 2.75857  Sterimol/B3: 5.18346
  Sterimol/B4: 10.1804  Sterimol/L: 16.9124 
 
 Surface and Volume Properties
  Accessible surface: 734.929  Positive charged surface: 538.061  Negative charged surface: 186.856  Volume: 435.875
  Hydrophobic surface: 621.92  Hydrophilic surface: 113.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03462866
PUBCHEM-ZINC05962621