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KEYORGANICS-ZINC03050938

 MMsINC code: MMs02111681
Type: Neutral
Formula: C19H20F4N2O
SMILES:   Fc1ccccc1N1CCN(CC1)CC(O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H20F4N2O/c20-16-3-1-2-4-17(16)25-11-9-24(10-12-25)13-18(26)14-5-7-15(8-6-14)19(21,22)23/h1-8,18,26H,9-13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.374 g/mol  logS: -4.27591  SlogP: 4.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048189  Sterimol/B1: 2.21039  Sterimol/B2: 2.87648  Sterimol/B3: 4.54076
  Sterimol/B4: 4.66763  Sterimol/L: 19.3983 
 
 Surface and Volume Properties
  Accessible surface: 599.417  Positive charged surface: 322.756  Negative charged surface: 276.661  Volume: 325.5
  Hydrophobic surface: 447.421  Hydrophilic surface: 151.996
 
 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


MMs02111682
KEYORGANICS-ZINC03050938