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CHEMDIV-ZINC00181924

 MMsINC code: MMs00836334
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)Cc1cc(OC)ccc1
InChI:   InChI=1/C19H21FN2O2/c1-24-18-7-2-4-15(12-18)14-21-8-10-22(11-9-21)19(23)16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -3.58501  SlogP: 3.0587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077319  Sterimol/B1: 2.42588  Sterimol/B2: 2.85633  Sterimol/B3: 3.99618
  Sterimol/B4: 8.46115  Sterimol/L: 15.2177 
 
 Surface and Volume Properties
  Accessible surface: 583.987  Positive charged surface: 395.911  Negative charged surface: 188.076  Volume: 318.25
  Hydrophobic surface: 535.314  Hydrophilic surface: 48.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00836335
CHEMDIV-ZINC00181924