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ASINEX-ZINC00361425

 MMsINC code: MMs00124290
Type: Ionized
Formula: C13H18FN2O2+
SMILES:   Fc1ccc(cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C13H17FN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.297 g/mol  logS: -1.99097  SlogP: -0.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050685  Sterimol/B1: 2.50225  Sterimol/B2: 2.97506  Sterimol/B3: 3.93136
  Sterimol/B4: 5.01025  Sterimol/L: 15.8114 
 
 Surface and Volume Properties
  Accessible surface: 491.064  Positive charged surface: 353.553  Negative charged surface: 137.511  Volume: 247.125
  Hydrophobic surface: 410.092  Hydrophilic surface: 80.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00124289
ASINEX-ZINC00361425