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IFLAB-ZINC04303797

 MMsINC code: MMs02037322
Type: Neutral
Formula: C23H28FN3O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(CNC(=O)CCC)c1cc2OCOc2cc1
InChI:   InChI=1/C23H28FN3O3/c1-2-5-23(28)25-15-20(17-8-9-21-22(14-17)30-16-29-21)27-12-10-26(11-13-27)19-7-4-3-6-18(19)24/h3-4,6-9,14,20H,2,5,10-13,15-16H2,1H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.493 g/mol  logS: -4.27392  SlogP: 3.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611155  Sterimol/B1: 2.54193  Sterimol/B2: 4.01195  Sterimol/B3: 4.01667
  Sterimol/B4: 10.3838  Sterimol/L: 19.6046 
 
 Surface and Volume Properties
  Accessible surface: 713.428  Positive charged surface: 498.224  Negative charged surface: 215.204  Volume: 395.5
  Hydrophobic surface: 587.925  Hydrophilic surface: 125.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02037323
IFLAB-ZINC04303797