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CHEMBRIDGE-ZINC02374008

 MMsINC code: MMs00708489
Type: Ionized
Formula: C20H21FNO+
SMILES:   Fc1ccc(cc1)C[NH2+]CCC(c1ccccc1)c1occc1
InChI:   InChI=1/C20H20FNO/c21-18-10-8-16(9-11-18)15-22-13-12-19(20-7-4-14-23-20)17-5-2-1-3-6-17/h1-11,14,19,22H,12-13,15H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2611 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: 0.0958662  Sterimol/B1: 2.1688  Sterimol/B2: 3.42998  Sterimol/B3: 4.39185
  Sterimol/B4: 8.69822  Sterimol/L: 16.5669 
 
 Surface and Volume Properties
  Accessible surface: 603.953  Positive charged surface: 353.68  Negative charged surface: 250.273  Volume: 321.375
  Hydrophobic surface: 571.426  Hydrophilic surface: 32.527
 
 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:


MMs00708488
CHEMBRIDGE-ZINC02374008