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IBS-ZINC06760810

 MMsINC code: MMs01971458
Type: Neutral
Formula: C20H24F3N3O2
SMILES:   FC(F)(F)C1(N=C(N(C1=O)C1CCCC1)c1ccccc1)NC(=O)CCCC
InChI:   InChI=1/C20H24F3N3O2/c1-2-3-13-16(27)24-19(20(21,22)23)18(28)26(15-11-7-8-12-15)17(25-19)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.425 g/mol  logS: -5.56295  SlogP: 4.2029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102717  Sterimol/B1: 3.18788  Sterimol/B2: 5.55187  Sterimol/B3: 5.80536
  Sterimol/B4: 5.8088  Sterimol/L: 17.8023 
 
 Surface and Volume Properties
  Accessible surface: 635.898  Positive charged surface: 388.287  Negative charged surface: 247.611  Volume: 356.125
  Hydrophobic surface: 489.807  Hydrophilic surface: 146.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.