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CHEMBLOCK-ZINC02192664

 MMsINC code: MMs00530399
Type: Ionized
Formula: C20H24FN2O2+
SMILES:   Fc1cc(OC)ccc1C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C20H23FN2O2/c1-13-17(18-10-15(24-2)6-7-20(18)23-13)8-9-22-12-14-4-5-16(25-3)11-19(14)21/h4-7,10-11,22-23H,8-9,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -3.92939  SlogP: 3.20509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372933  Sterimol/B1: 2.24879  Sterimol/B2: 2.73182  Sterimol/B3: 4.1916
  Sterimol/B4: 10.3656  Sterimol/L: 18.7402 
 
 Surface and Volume Properties
  Accessible surface: 646.978  Positive charged surface: 465.964  Negative charged surface: 176.109  Volume: 344.875
  Hydrophobic surface: 574.504  Hydrophilic surface: 72.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00530398
CHEMBLOCK-ZINC02192664