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IFLAB-ZINC01890982

 MMsINC code: MMs01987496
Type: Neutral
Formula: C21H22F3N3
SMILES:   FC(F)(F)c1nc(NC(CCc2ccccc2)C)c2c(n1)c(cc(c2)C)C
InChI:   InChI=1/C21H22F3N3/c1-13-11-14(2)18-17(12-13)19(27-20(26-18)21(22,23)24)25-15(3)9-10-16-7-5-4-6-8-16/h4-8,11-12,15H,9-10H2,1-3H3,(H,25,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.422 g/mol  logS: -6.12325  SlogP: 6.01011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828578  Sterimol/B1: 1.99574  Sterimol/B2: 3.91472  Sterimol/B3: 4.17463
  Sterimol/B4: 9.92166  Sterimol/L: 17.0299 
 
 Surface and Volume Properties
  Accessible surface: 650.128  Positive charged surface: 343.491  Negative charged surface: 301.327  Volume: 352.375
  Hydrophobic surface: 497.748  Hydrophilic surface: 152.38
 
 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.