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ENAMINE-ZINC03356541

 MMsINC code: MMs01393033
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1ccc(cc1)\C=C\C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H22FN3O/c1-22(2,3)19-15-20(26(25-19)18-7-5-4-6-8-18)24-21(27)14-11-16-9-12-17(23)13-10-16/h4-15H,1-3H3,(H,24,27)/b14-11+

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Potential Energy
Epot(MMFF94)=114.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -5.53954  SlogP: 4.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316601  Sterimol/B1: 2.21793  Sterimol/B2: 2.71922  Sterimol/B3: 4.89841
  Sterimol/B4: 10.4501  Sterimol/L: 18.1212 
 
 Surface and Volume Properties
  Accessible surface: 662.077  Positive charged surface: 350.548  Negative charged surface: 311.529  Volume: 360.5
  Hydrophobic surface: 569.199  Hydrophilic surface: 92.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.