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KEYORGANICS-ZINC03050946

 MMsINC code: MMs02111690
Type: Neutral
Formula: C19H21F3N2O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC(O)c2ccccc2)ccc1
InChI:   InChI=1/C19H21F3N2O/c20-19(21,22)16-7-4-8-17(13-16)24-11-9-23(10-12-24)14-18(25)15-5-2-1-3-6-15/h1-8,13,18,25H,9-12,14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.384 g/mol  logS: -3.98093  SlogP: 3.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04013  Sterimol/B1: 2.94855  Sterimol/B2: 3.83313  Sterimol/B3: 4.14481
  Sterimol/B4: 4.46035  Sterimol/L: 19.1039 
 
 Surface and Volume Properties
  Accessible surface: 589.271  Positive charged surface: 325.224  Negative charged surface: 264.047  Volume: 321.625
  Hydrophobic surface: 435.947  Hydrophilic surface: 153.324
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02111691
KEYORGANICS-ZINC03050946