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ENAMINE-ZINC03323356

 MMsINC code: MMs01371497
Type: Neutral
Formula: C19H18F3N3O2
SMILES:   FC(F)(F)C(O)(c1c(nn(c1N)-c1ccccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H18F3N3O2/c1-12-16(17(23)25(24-12)14-6-4-3-5-7-14)18(26,19(20,21)22)13-8-10-15(27-2)11-9-13/h3-11,26H,23H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=191.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.366 g/mol  logS: -4.55661  SlogP: 4.30112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16068  Sterimol/B1: 2.13564  Sterimol/B2: 4.86867  Sterimol/B3: 5.36042
  Sterimol/B4: 6.30083  Sterimol/L: 15.9941 
 
 Surface and Volume Properties
  Accessible surface: 570.768  Positive charged surface: 306.929  Negative charged surface: 263.839  Volume: 325.5
  Hydrophobic surface: 422.704  Hydrophilic surface: 148.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.