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PUBCHEM-ZINC05572922

 MMsINC code: MMs03310702
Type: Neutral
Formula: C28H32FNO
SMILES:   Fc1ccccc1C1CCc2c(cccc2)C1c1ccc(OCCN(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/t26-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.568 g/mol  logS: -6.98996  SlogP: 6.40817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885533  Sterimol/B1: 2.511  Sterimol/B2: 5.48137  Sterimol/B3: 6.89948
  Sterimol/B4: 7.02361  Sterimol/L: 16.4421 
 
 Surface and Volume Properties
  Accessible surface: 707.019  Positive charged surface: 472.824  Negative charged surface: 234.195  Volume: 429.125
  Hydrophobic surface: 659.416  Hydrophilic surface: 47.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs03310703
PUBCHEM-ZINC05572922