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ENAMINE-ZINC03215663

 MMsINC code: MMs01309753
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H23F3N2O2/c1-15(25-20(27)17-7-9-18(10-8-17)21(22,23)24)19(16-5-3-2-4-6-16)26-11-13-28-14-12-26/h2-10,15,19H,11-14H2,1H3,(H,25,27)/p+1/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -4.84765  SlogP: 2.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204351  Sterimol/B1: 2.34155  Sterimol/B2: 4.70724  Sterimol/B3: 7.26303
  Sterimol/B4: 7.37961  Sterimol/L: 14.5104 
 
 Surface and Volume Properties
  Accessible surface: 615.611  Positive charged surface: 368.692  Negative charged surface: 246.919  Volume: 364.5
  Hydrophobic surface: 459.961  Hydrophilic surface: 155.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01309752
ENAMINE-ZINC03215663