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CHEMDIV-ZINC02374463

 MMsINC code: MMs00874706
Type: Ionized
Formula: C20H20F2NO+
SMILES:   Fc1ccc(cc1)C(CC[NH2+]Cc1ccc(F)cc1)c1occc1
InChI:   InChI=1/C20H19F2NO/c21-17-7-3-15(4-8-17)14-23-12-11-19(20-2-1-13-24-20)16-5-9-18(22)10-6-16/h1-10,13,19,23H,11-12,14H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.382 g/mol  logS: -5.11612  SlogP: 4.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960059  Sterimol/B1: 2.43944  Sterimol/B2: 3.38648  Sterimol/B3: 4.4467
  Sterimol/B4: 8.49103  Sterimol/L: 16.87 
 
 Surface and Volume Properties
  Accessible surface: 612.551  Positive charged surface: 342.116  Negative charged surface: 270.434  Volume: 322.875
  Hydrophobic surface: 580.721  Hydrophilic surface: 31.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00874705
CHEMDIV-ZINC02374463