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CHEMBRIDGE-ZINC04989467

 MMsINC code: MMs00821698
Type: Ionized
Formula: C19H25FNO+
SMILES:   Fc1ccccc1CC[NH2+]C(CCc1ccc(OC)cc1)C
InChI:   InChI=1/C19H24FNO/c1-15(7-8-16-9-11-18(22-2)12-10-16)21-14-13-17-5-3-4-6-19(17)20/h3-6,9-12,15,21H,7-8,13-14H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.413 g/mol  logS: -3.86617  SlogP: 2.96144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574692  Sterimol/B1: 2.34878  Sterimol/B2: 2.54894  Sterimol/B3: 5.15935
  Sterimol/B4: 6.44197  Sterimol/L: 20.6362 
 
 Surface and Volume Properties
  Accessible surface: 618.66  Positive charged surface: 417.897  Negative charged surface: 200.763  Volume: 322.75
  Hydrophobic surface: 573.126  Hydrophilic surface: 45.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00821697
CHEMBRIDGE-ZINC04989467