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ASINEX-ZINC03879533

 MMsINC code: MMs00291443
Type: Neutral
Formula: C18H18F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H18F3N3O2/c19-18(20,21)15-3-1-2-14(12-15)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(25)26/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.355 g/mol  logS: -4.9737  SlogP: 4.5137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109801  Sterimol/B1: 2.47161  Sterimol/B2: 3.35282  Sterimol/B3: 5.49339
  Sterimol/B4: 6.1944  Sterimol/L: 17.6794 
 
 Surface and Volume Properties
  Accessible surface: 581.009  Positive charged surface: 284.408  Negative charged surface: 296.601  Volume: 317
  Hydrophobic surface: 378.132  Hydrophilic surface: 202.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00291444
ASINEX-ZINC03879533