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PUBCHEM-ZINC00978083

 MMsINC code: MMs02747892
Type: Neutral
Formula: C20H21F2NO2
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1C(=O)c1ccc(F)cc1)CC
InChI:   InChI=1/C20H21F2NO2/c1-2-23-12-11-20(25,15-5-9-17(22)10-6-15)18(13-23)19(24)14-3-7-16(21)8-4-14/h3-10,18,25H,2,11-13H2,1H3/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.389 g/mol  logS: -4.1773  SlogP: 3.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170581  Sterimol/B1: 2.99112  Sterimol/B2: 4.62354  Sterimol/B3: 4.65619
  Sterimol/B4: 7.99931  Sterimol/L: 13.419 
 
 Surface and Volume Properties
  Accessible surface: 562.846  Positive charged surface: 331.759  Negative charged surface: 231.087  Volume: 323.625
  Hydrophobic surface: 500.011  Hydrophilic surface: 62.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02747893
PUBCHEM-ZINC00978083