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ENAMINE-ZINC03428207

 MMsINC code: MMs01435848
Type: Neutral
Formula: C20H21F3N4O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCC(CC1)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H21F3N4O2/c1-13(28)25-16-3-5-17(6-4-16)26-19(29)14-8-10-27(11-9-14)18-7-2-15(12-24-18)20(21,22)23/h2-7,12,14H,8-11H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.408 g/mol  logS: -3.9367  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272416  Sterimol/B1: 3.1363  Sterimol/B2: 3.53868  Sterimol/B3: 3.67334
  Sterimol/B4: 3.73206  Sterimol/L: 22.6206 
 
 Surface and Volume Properties
  Accessible surface: 661.808  Positive charged surface: 390.266  Negative charged surface: 271.542  Volume: 356.125
  Hydrophobic surface: 455.644  Hydrophilic surface: 206.164
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.