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CHEMDIV-ZINC00200881

 MMsINC code: MMs00838379
Type: Neutral
Formula: C19H20FN3O
SMILES:   Fc1ccc(cc1)C1C2=C(Nc3[nH]nc(c13)C)CC(CC2=O)(C)C
InChI:   InChI=1/C19H20FN3O/c1-10-15-16(11-4-6-12(20)7-5-11)17-13(21-18(15)23-22-10)8-19(2,3)9-14(17)24/h4-7,16H,8-9H2,1-3H3,(H2,21,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.387 g/mol  logS: -4.42054  SlogP: 4.05782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20636  Sterimol/B1: 2.45949  Sterimol/B2: 3.32142  Sterimol/B3: 5.69867
  Sterimol/B4: 7.29358  Sterimol/L: 12.6638 
 
 Surface and Volume Properties
  Accessible surface: 532.624  Positive charged surface: 327.072  Negative charged surface: 205.552  Volume: 308.75
  Hydrophobic surface: 395.334  Hydrophilic surface: 137.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.