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PUBCHEM-ZINC04450522

 MMsINC code: MMs03121391
Type: Neutral
Formula: C21H21FN2O2
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)CNCc1cccnc1
InChI:   InChI=1/C21H21FN2O2/c1-25-21-11-17(12-24-14-18-3-2-10-23-13-18)6-9-20(21)26-15-16-4-7-19(22)8-5-16/h2-11,13,24H,12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.409 g/mol  logS: -3.79878  SlogP: 4.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783645  Sterimol/B1: 2.10785  Sterimol/B2: 2.60683  Sterimol/B3: 5.48405
  Sterimol/B4: 8.31629  Sterimol/L: 19.6427 
 
 Surface and Volume Properties
  Accessible surface: 663.657  Positive charged surface: 446.651  Negative charged surface: 217.006  Volume: 346.125
  Hydrophobic surface: 606.102  Hydrophilic surface: 57.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03121392
PUBCHEM-ZINC04450522