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ASINEX-ZINC00041063

 MMsINC code: MMs00062708
Type: Neutral
Formula: C13H17FN2O
SMILES:   Fc1ccc(cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C13H17FN2O/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.29 g/mol  logS: -2.09394  SlogP: 1.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917751  Sterimol/B1: 2.17787  Sterimol/B2: 3.08782  Sterimol/B3: 3.58096
  Sterimol/B4: 6.13553  Sterimol/L: 13.6829 
 
 Surface and Volume Properties
  Accessible surface: 453.766  Positive charged surface: 308.269  Negative charged surface: 145.497  Volume: 230.25
  Hydrophobic surface: 397.485  Hydrophilic surface: 56.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00062709
ASINEX-ZINC00041063