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CHEMBRIDGE-ZINC02302171

 MMsINC code: MMs00706629
Type: Ionized
Formula: C20H21FNO+
SMILES:   Fc1ccccc1C[NH2+]CCC(c1ccccc1)c1occc1
InChI:   InChI=1/C20H20FNO/c21-19-10-5-4-9-17(19)15-22-13-12-18(20-11-6-14-23-20)16-7-2-1-3-8-16/h1-11,14,18,22H,12-13,15H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.392 g/mol  logS: -4.82114  SlogP: 3.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105967  Sterimol/B1: 2.19646  Sterimol/B2: 3.66862  Sterimol/B3: 4.22237
  Sterimol/B4: 8.78059  Sterimol/L: 16.5147 
 
 Surface and Volume Properties
  Accessible surface: 601.537  Positive charged surface: 353.839  Negative charged surface: 247.699  Volume: 320.875
  Hydrophobic surface: 575.388  Hydrophilic surface: 26.149
 
 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:


MMs00706628
CHEMBRIDGE-ZINC02302171