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ENAMINE-ZINC03215665

 MMsINC code: MMs01309757
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)=93.9736 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: 0.0949458  Sterimol/B1: 2.0149  Sterimol/B2: 2.6609  Sterimol/B3: 4.73089
  Sterimol/B4: 8.40844  Sterimol/L: 17.7529 
 
 Surface and Volume Properties
  Accessible surface: 628.625  Positive charged surface: 374.378  Negative charged surface: 254.247  Volume: 366
  Hydrophobic surface: 475.027  Hydrophilic surface: 153.598
 
 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:


MMs01309756
ENAMINE-ZINC03215665