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PUBCHEM-ZINC00378183

MMsINC code: MMs02667455

Type: Neutral
Formula: C19H22F3NO
SMILES:   FC(F)(F)c1cc(ccc1)C(OCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H22F3NO/c1-14-7-9-15(10-8-14)18(24-12-11-23(2)3)16-5-4-6-17(13-16)19(20,21)22/h4-10,13,18H,11-12H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.385 g/mol  logS: -4.69734  SlogP: 5.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193758  Sterimol/B1: 2.14925  Sterimol/B2: 4.06388  Sterimol/B3: 4.25243
  Sterimol/B4: 10.6755  Sterimol/L: 13.7214 
 
 Surface and Volume Properties
  Accessible surface: 609.769  Positive charged surface: 376.711  Negative charged surface: 233.058  Volume: 324.875
  Hydrophobic surface: 505.741  Hydrophilic surface: 104.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02667456
PUBCHEM-ZINC00378183