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ASINEX-ZINC00271112

 MMsINC code: MMs00104560
Type: Neutral
Formula: C18H18F2N2O
SMILES:   Fc1ccccc1CN1CCN(CC1)C(=O)c1cc(F)ccc1
InChI:   InChI=1/C18H18F2N2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)20/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.773 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: 0.0573457  Sterimol/B1: 2.81582  Sterimol/B2: 2.89939  Sterimol/B3: 4.25057
  Sterimol/B4: 5.38268  Sterimol/L: 16.8935 
 
 Surface and Volume Properties
  Accessible surface: 536.127  Positive charged surface: 322.452  Negative charged surface: 213.675  Volume: 294.625
  Hydrophobic surface: 496.099  Hydrophilic surface: 40.028
 
 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


MMs00104561
ASINEX-ZINC00271112