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PUBCHEM-ZINC03687741

 MMsINC code: MMs03042248
Type: Neutral
Formula: C20H23FN2O2
SMILES:   Fc1c2[nH]c(-c3cccc(OC)c3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23FN2O2/c1-24-17-11-6-9-15(20(17)25-2)18-13(7-3-4-12-22)14-8-5-10-16(21)19(14)23-18/h5-6,8-11,23H,3-4,7,12,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.414 g/mol  logS: -4.59563  SlogP: 4.27257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155278  Sterimol/B1: 3.99394  Sterimol/B2: 4.2469  Sterimol/B3: 6.31412
  Sterimol/B4: 7.46955  Sterimol/L: 14.9437 
 
 Surface and Volume Properties
  Accessible surface: 608.753  Positive charged surface: 441.023  Negative charged surface: 164.667  Volume: 338.5
  Hydrophobic surface: 508.821  Hydrophilic surface: 99.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042249
PUBCHEM-ZINC03687741