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ENAMINE-ZINC03357496

 MMsINC code: MMs01393718
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1ccc(cc1)C[NH+](CC(=O)NC(Cc1ccccc1)C(=O)C)C
InChI:   InChI=1/C21H23F3N2O2/c1-15(27)19(12-16-6-4-3-5-7-16)25-20(28)14-26(2)13-17-8-10-18(11-9-17)21(22,23)24/h3-11,19H,12-14H2,1-2H3,(H,25,28)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -4.62914  SlogP: 2.61447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857522  Sterimol/B1: 2.50808  Sterimol/B2: 3.184  Sterimol/B3: 4.79531
  Sterimol/B4: 9.47581  Sterimol/L: 17.7681 
 
 Surface and Volume Properties
  Accessible surface: 680.189  Positive charged surface: 368.138  Negative charged surface: 312.051  Volume: 370.875
  Hydrophobic surface: 486.275  Hydrophilic surface: 193.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01393717
ENAMINE-ZINC03357496