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CHEMDIV-ZINC06791628

 MMsINC code: MMs01023996
Type: Ionized
Formula: C21H24FN4O+
SMILES:   Fc1ccccc1-c1oc(nn1)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H23FN4O/c1-15-7-8-16(2)19(13-15)26-11-9-25(10-12-26)14-20-23-24-21(27-20)17-5-3-4-6-18(17)22/h3-8,13H,9-12,14H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.448 g/mol  logS: -5.83075  SlogP: 2.66404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701847  Sterimol/B1: 2.23376  Sterimol/B2: 3.98887  Sterimol/B3: 4.07591
  Sterimol/B4: 7.71989  Sterimol/L: 18.4574 
 
 Surface and Volume Properties
  Accessible surface: 640.912  Positive charged surface: 410.265  Negative charged surface: 230.647  Volume: 363.5
  Hydrophobic surface: 548.522  Hydrophilic surface: 92.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01023995
CHEMDIV-ZINC06791628