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PUBCHEM-ZINC03687777

 MMsINC code: MMs03042276
Type: Neutral
Formula: C20H21FN2O2
SMILES:   Fc1c2[nH]c(-c3cc4OCCOc4cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H21FN2O2/c21-16-6-3-5-15-14(4-1-2-9-22)19(23-20(15)16)13-7-8-17-18(12-13)25-11-10-24-17/h3,5-8,12,23H,1-2,4,9-11,22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.398 g/mol  logS: -4.74447  SlogP: 4.02657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105558  Sterimol/B1: 2.90005  Sterimol/B2: 4.6154  Sterimol/B3: 4.83392
  Sterimol/B4: 8.68447  Sterimol/L: 15.8136 
 
 Surface and Volume Properties
  Accessible surface: 603.451  Positive charged surface: 418.835  Negative charged surface: 179.767  Volume: 328.375
  Hydrophobic surface: 493.172  Hydrophilic surface: 110.279
 
 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


MMs03042277
PUBCHEM-ZINC03687777