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PUBCHEM-ZINC05572922

 MMsINC code: MMs03310703
Type: Ionized
Formula: C28H33FNO+
SMILES:   Fc1ccccc1C1CCc2c(cccc2)C1c1ccc(OCC[NH+](CC)CC)cc1
InChI:   InChI=1/C28H32FNO/c1-3-30(4-2)19-20-31-23-16-13-22(14-17-23)28-24-10-6-5-9-21(24)15-18-26(28)25-11-7-8-12-27(25)29/h5-14,16-17,26,28H,3-4,15,18-20H2,1-2H3/p+1/t26-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.576 g/mol  logS: -6.96557  SlogP: 4.99107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106338  Sterimol/B1: 2.37181  Sterimol/B2: 5.86145  Sterimol/B3: 6.80009
  Sterimol/B4: 7.66753  Sterimol/L: 16.2719 
 
 Surface and Volume Properties
  Accessible surface: 729.918  Positive charged surface: 499.095  Negative charged surface: 230.822  Volume: 443.25
  Hydrophobic surface: 668.875  Hydrophilic surface: 61.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03310702
PUBCHEM-ZINC05572922