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ENAMINE-ZINC03304633

 MMsINC code: MMs01360387
Type: Neutral
Formula: C18H18F3N3O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C18H18F3N3O2/c19-18(20,21)14-2-4-17(22-10-14)24-7-5-23(6-8-24)11-13-1-3-15-16(9-13)26-12-25-15/h1-4,9-10H,5-8,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.355 g/mol  logS: -3.19169  SlogP: 3.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628654  Sterimol/B1: 3.00781  Sterimol/B2: 3.5952  Sterimol/B3: 4.64387
  Sterimol/B4: 6.06521  Sterimol/L: 18.1467 
 
 Surface and Volume Properties
  Accessible surface: 586.319  Positive charged surface: 372.67  Negative charged surface: 213.649  Volume: 314.25
  Hydrophobic surface: 397.101  Hydrophilic surface: 189.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01360388
ENAMINE-ZINC03304633