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PUBCHEM-ZINC06528785

 MMsINC code: MMs03784534
Type: Ionized
Formula: C18H23FN3O2+
SMILES:   Fc1ccccc1OCC(O)C[NH+]1CCN(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/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.399 g/mol  logS: -2.32491  SlogP: 0.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364259  Sterimol/B1: 2.57724  Sterimol/B2: 2.84317  Sterimol/B3: 4.25019
  Sterimol/B4: 4.74641  Sterimol/L: 20.6515 
 
 Surface and Volume Properties
  Accessible surface: 614.566  Positive charged surface: 437.852  Negative charged surface: 176.714  Volume: 324.625
  Hydrophobic surface: 538.273  Hydrophilic surface: 76.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03784533
PUBCHEM-ZINC06528785