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ASINEX-ZINC00361425

 MMsINC code: MMs00124289
Type: Neutral
Formula: C13H17FN2O2
SMILES:   Fc1ccc(cc1)C(=O)NCCN1CCOCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.289 g/mol  logS: -2.01536  SlogP: 0.8877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300537  Sterimol/B1: 2.51952  Sterimol/B2: 2.68394  Sterimol/B3: 3.54333
  Sterimol/B4: 5.1669  Sterimol/L: 16.0711 
 
 Surface and Volume Properties
  Accessible surface: 482.463  Positive charged surface: 335.868  Negative charged surface: 146.596  Volume: 240.75
  Hydrophobic surface: 425.723  Hydrophilic surface: 56.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00124290
ASINEX-ZINC00361425