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ENAMINE-ZINC02626380

 MMsINC code: MMs01259072
Type: Neutral
Formula: C21H19F3N4
SMILES:   FC(F)(F)c1nc2n(n1)C(=CC(N2)(C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H19F3N4/c1-13-4-8-15(9-5-13)17-12-20(3,16-10-6-14(2)7-11-16)26-19-25-18(21(22,23)24)27-28(17)19/h4-12H,1-3H3,(H,25,26,27)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.405 g/mol  logS: -6.69502  SlogP: 5.58413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216174  Sterimol/B1: 2.7614  Sterimol/B2: 3.56757  Sterimol/B3: 6.08422
  Sterimol/B4: 9.04296  Sterimol/L: 15.6579 
 
 Surface and Volume Properties
  Accessible surface: 635.809  Positive charged surface: 319.081  Negative charged surface: 316.729  Volume: 348.625
  Hydrophobic surface: 445.563  Hydrophilic surface: 190.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.