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ENAMINE-ZINC03553105

 MMsINC code: MMs01504786
Type: Neutral
Formula: C21H22F3N3O3
SMILES:   Fc1c(F)c(F)ccc1NC(=O)CNC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C21H22F3N3O3/c1-11(2)19(27-20(29)13-6-4-12(3)5-7-13)21(30)25-10-16(28)26-15-9-8-14(22)17(23)18(15)24/h4-9,11,19H,10H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.419 g/mol  logS: -5.78962  SlogP: 2.92162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433473  Sterimol/B1: 2.62082  Sterimol/B2: 3.37367  Sterimol/B3: 4.60995
  Sterimol/B4: 7.3552  Sterimol/L: 22.0525 
 
 Surface and Volume Properties
  Accessible surface: 689.992  Positive charged surface: 383.282  Negative charged surface: 306.71  Volume: 374.375
  Hydrophobic surface: 545.431  Hydrophilic surface: 144.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.