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CHEMBRIDGE-ZINC00277076

 MMsINC code: MMs00600268
Type: Neutral
Formula: C18H20F2N2O
SMILES:   Fc1cccc(F)c1CN1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C18H20F2N2O/c1-23-15-5-2-4-14(12-15)22-10-8-21(9-11-22)13-16-17(19)6-3-7-18(16)20/h2-7,12H,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.367 g/mol  logS: -3.76726  SlogP: 3.562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683201  Sterimol/B1: 2.59131  Sterimol/B2: 3.50208  Sterimol/B3: 4.00431
  Sterimol/B4: 6.47496  Sterimol/L: 16.2348 
 
 Surface and Volume Properties
  Accessible surface: 553.728  Positive charged surface: 374.501  Negative charged surface: 179.227  Volume: 300.125
  Hydrophobic surface: 525.076  Hydrophilic surface: 28.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00600269
CHEMBRIDGE-ZINC00277076