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MAYBRIDGE-ZINC01048486

 MMsINC code: MMs02157517
Type: Neutral
Formula: C19H21F3N4O2
SMILES:   FC(F)(F)c1nc(ncc1)N1CCC(NC(=O)Cc2cc(OC)ccc2)CC1
InChI:   InChI=1/C19H21F3N4O2/c1-28-15-4-2-3-13(11-15)12-17(27)24-14-6-9-26(10-7-14)18-23-8-5-16(25-18)19(20,21)22/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.397 g/mol  logS: -4.63106  SlogP: 3.14317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414285  Sterimol/B1: 2.46705  Sterimol/B2: 3.38373  Sterimol/B3: 3.85215
  Sterimol/B4: 7.44279  Sterimol/L: 19.5666 
 
 Surface and Volume Properties
  Accessible surface: 661.396  Positive charged surface: 437.656  Negative charged surface: 223.74  Volume: 348.5
  Hydrophobic surface: 481.363  Hydrophilic surface: 180.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.