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ASINEX-ZINC04413574

 MMsINC code: MMs00334344
Type: Neutral
Formula: C21H21FN2O2
SMILES:   Fc1ccccc1COc1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C21H21FN2O2/c1-25-21-12-17(14-24-13-16-8-10-23-11-9-16)6-7-20(21)26-15-18-4-2-3-5-19(18)22/h2-12,24H,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5159 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: 0.0650951  Sterimol/B1: 2.31815  Sterimol/B2: 4.15453  Sterimol/B3: 4.2036
  Sterimol/B4: 8.38737  Sterimol/L: 19.1247 
 
 Surface and Volume Properties
  Accessible surface: 658.265  Positive charged surface: 449.969  Negative charged surface: 208.296  Volume: 347
  Hydrophobic surface: 609.177  Hydrophilic surface: 49.088
 
 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


MMs00334345
ASINEX-ZINC04413574