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PUBCHEM-ZINC03687723

 MMsINC code: MMs03042230
Type: Neutral
Formula: C20H23FN2O2
SMILES:   Fc1c2[nH]c(-c3cc(OC)c(OC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23FN2O2/c1-24-17-10-9-13(12-18(17)25-2)19-14(6-3-4-11-22)15-7-5-8-16(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1179 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: 0.187492  Sterimol/B1: 2.43377  Sterimol/B2: 6.07866  Sterimol/B3: 6.31272
  Sterimol/B4: 7.455  Sterimol/L: 15.778 
 
 Surface and Volume Properties
  Accessible surface: 622.462  Positive charged surface: 455.785  Negative charged surface: 162.745  Volume: 337.375
  Hydrophobic surface: 517.821  Hydrophilic surface: 104.641
 
 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


MMs03042231
PUBCHEM-ZINC03687723