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CHEMBRIDGE-ZINC04897937

 MMsINC code: MMs00809541
Type: Ionized
Formula: C21H23FNO+
SMILES:   Fc1ccc(cc1)C(CC[NH2+]C(C)c1ccccc1)c1occc1
InChI:   InChI=1/C21H22FNO/c1-16(17-6-3-2-4-7-17)23-14-13-20(21-8-5-15-24-21)18-9-11-19(22)12-10-18/h2-12,15-16,20,23H,13-14H2,1H3/p+1/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.419 g/mol  logS: -5.14835  SlogP: 4.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13698  Sterimol/B1: 2.11964  Sterimol/B2: 4.34058  Sterimol/B3: 6.39775
  Sterimol/B4: 6.81256  Sterimol/L: 16.5098 
 
 Surface and Volume Properties
  Accessible surface: 619.784  Positive charged surface: 358.259  Negative charged surface: 261.525  Volume: 339.75
  Hydrophobic surface: 580.869  Hydrophilic surface: 38.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00809540
CHEMBRIDGE-ZINC04897937