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ASINEX-ZINC00273100

 MMsINC code: MMs00105109
Type: Neutral
Formula: C18H18F2N2O
SMILES:   Fc1ccccc1CN1CCN(CC1)C(=O)c1ccc(F)cc1
InChI:   InChI=1/C18H18F2N2O/c19-16-7-5-14(6-8-16)18(23)22-11-9-21(10-12-22)13-15-3-1-2-4-17(15)20/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.351 g/mol  logS: -3.82961  SlogP: 3.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568391  Sterimol/B1: 2.79512  Sterimol/B2: 2.8371  Sterimol/B3: 4.25733
  Sterimol/B4: 5.3824  Sterimol/L: 17.1363 
 
 Surface and Volume Properties
  Accessible surface: 537.068  Positive charged surface: 322.68  Negative charged surface: 214.388  Volume: 294
  Hydrophobic surface: 497.291  Hydrophilic surface: 39.777
 
 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


MMs00105110
ASINEX-ZINC00273100