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CHEMDIV-ZINC00239845

 MMsINC code: MMs00845141
Type: Neutral
Formula: C17H20FN3O
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)Cc1n(ccc1)C
InChI:   InChI=1/C17H20FN3O/c1-19-7-3-6-16(19)13-20-8-10-21(11-9-20)17(22)14-4-2-5-15(18)12-14/h2-7,12H,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.365 g/mol  logS: -2.02478  SlogP: 2.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861157  Sterimol/B1: 2.40297  Sterimol/B2: 4.2011  Sterimol/B3: 4.82075
  Sterimol/B4: 5.69339  Sterimol/L: 15.1746 
 
 Surface and Volume Properties
  Accessible surface: 541.644  Positive charged surface: 360.217  Negative charged surface: 181.426  Volume: 294.75
  Hydrophobic surface: 477.912  Hydrophilic surface: 63.732
 
 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


MMs00845142
CHEMDIV-ZINC00239845