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ASINEX-ZINC02729709

 MMsINC code: MMs00276902
Type: Ionized
Formula: C18H23FNO2+
SMILES:   Fc1cc(ccc1)CC[NH2+]Cc1cc(OCC)c(OC)cc1
InChI:   InChI=1/C18H22FNO2/c1-3-22-18-12-15(7-8-17(18)21-2)13-20-10-9-14-5-4-6-16(19)11-14/h4-8,11-12,20H,3,9-10,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.385 g/mol  logS: -3.65331  SlogP: 2.80547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297084  Sterimol/B1: 2.52445  Sterimol/B2: 2.77698  Sterimol/B3: 3.54598
  Sterimol/B4: 8.21461  Sterimol/L: 18.3744 
 
 Surface and Volume Properties
  Accessible surface: 616.12  Positive charged surface: 437.539  Negative charged surface: 178.581  Volume: 314.25
  Hydrophobic surface: 552.399  Hydrophilic surface: 63.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00276901
ASINEX-ZINC02729709