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PUBCHEM-ZINC03687282

 MMsINC code: MMs03041938
Type: Neutral
Formula: C23H22F3N3O
SMILES:   FC(F)(F)c1c2[nH]c(-c3c4c(nccc4)c(OC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C23H22F3N3O/c1-30-19-11-10-17(16-8-5-13-28-22(16)19)20-14(6-2-3-12-27)15-7-4-9-18(21(15)29-20)23(24,25)26/h4-5,7-11,13,29H,2-3,6,12,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.443 g/mol  logS: -5.89536  SlogP: 6.00337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252658  Sterimol/B1: 2.14787  Sterimol/B2: 2.8938  Sterimol/B3: 7.65188
  Sterimol/B4: 10.0986  Sterimol/L: 15.6272 
 
 Surface and Volume Properties
  Accessible surface: 674.55  Positive charged surface: 425.193  Negative charged surface: 241.827  Volume: 377.125
  Hydrophobic surface: 470.956  Hydrophilic surface: 203.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03041939
PUBCHEM-ZINC03687282