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PUBCHEM-ZINC05031785

 MMsINC code: MMs03190881
Type: Ionized
Formula: C19H25F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)C[NH2+]C(CC(C)(C)c1oc(cc1)C)C
InChI:   InChI=1/C19H24F3NO/c1-13(11-18(3,4)17-9-8-14(2)24-17)23-12-15-6-5-7-16(10-15)19(20,21)22/h5-10,13,23H,11-12H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.409 g/mol  logS: -4.98439  SlogP: 5.00452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10146  Sterimol/B1: 2.54035  Sterimol/B2: 4.60288  Sterimol/B3: 5.43141
  Sterimol/B4: 5.56917  Sterimol/L: 16.4986 
 
 Surface and Volume Properties
  Accessible surface: 609.407  Positive charged surface: 337.485  Negative charged surface: 271.922  Volume: 335
  Hydrophobic surface: 450.496  Hydrophilic surface: 158.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03190880
PUBCHEM-ZINC05031785