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PUBCHEM-ZINC04450523

 MMsINC code: MMs03121393
Type: Neutral
Formula: C21H21FN2O2
SMILES:   Fc1ccccc1COc1ccc(cc1OC)CNCc1cccnc1
InChI:   InChI=1/C21H21FN2O2/c1-25-21-11-16(12-24-14-17-5-4-10-23-13-17)8-9-20(21)26-15-18-6-2-3-7-19(18)22/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)=88.8193 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: 0.066373  Sterimol/B1: 2.27497  Sterimol/B2: 4.13775  Sterimol/B3: 4.525
  Sterimol/B4: 8.3538  Sterimol/L: 19.3671 
 
 Surface and Volume Properties
  Accessible surface: 658.305  Positive charged surface: 449.67  Negative charged surface: 208.636  Volume: 344.125
  Hydrophobic surface: 608.391  Hydrophilic surface: 49.914
 
 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


MMs03121394
PUBCHEM-ZINC04450523