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ENAMINE-ZINC06587923

 MMsINC code: MMs01679318
Type: Neutral
Formula: C19H21F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(C(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H21F3N2O2/c1-13(18(25)24-11-14-6-8-17(26-2)9-7-14)23-12-15-4-3-5-16(10-15)19(20,21)22/h3-10,13,23H,11-12H2,1-2H3,(H,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.383 g/mol  logS: -4.49999  SlogP: 4.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379201  Sterimol/B1: 2.00231  Sterimol/B2: 2.90025  Sterimol/B3: 4.44255
  Sterimol/B4: 6.84483  Sterimol/L: 20.5129 
 
 Surface and Volume Properties
  Accessible surface: 655.281  Positive charged surface: 367.692  Negative charged surface: 287.588  Volume: 337.875
  Hydrophobic surface: 461.623  Hydrophilic surface: 193.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01679319
ENAMINE-ZINC06587923