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PUBCHEM-ZINC06528785

 MMsINC code: MMs03784533
Type: Neutral
Formula: C18H22FN3O2
SMILES:   Fc1ccccc1OCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H22FN3O2/c19-16-5-1-2-6-17(16)24-14-15(23)13-21-9-11-22(12-10-21)18-7-3-4-8-20-18/h1-8,15,23H,9-14H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.391 g/mol  logS: -2.3493  SlogP: 1.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239747  Sterimol/B1: 2.89336  Sterimol/B2: 2.905  Sterimol/B3: 4.04079
  Sterimol/B4: 5.36573  Sterimol/L: 20.3559 
 
 Surface and Volume Properties
  Accessible surface: 608.462  Positive charged surface: 424.627  Negative charged surface: 183.835  Volume: 319.5
  Hydrophobic surface: 539.029  Hydrophilic surface: 69.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03784534
PUBCHEM-ZINC06528785