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COMGENEX-ZINC04461874

 MMsINC code: MMs01140958
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccccc1C1=NOC(C1)CN(Cc1ccccc1)C(=O)N(C)C
InChI:   InChI=1/C20H22FN3O2/c1-23(2)20(25)24(13-15-8-4-3-5-9-15)14-16-12-19(22-26-16)17-10-6-7-11-18(17)21/h3-11,16H,12-14H2,1-2H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -3.81279  SlogP: 3.7689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917602  Sterimol/B1: 2.03322  Sterimol/B2: 3.85894  Sterimol/B3: 3.96755
  Sterimol/B4: 9.00972  Sterimol/L: 18.0298 
 
 Surface and Volume Properties
  Accessible surface: 610.437  Positive charged surface: 380.54  Negative charged surface: 229.897  Volume: 339
  Hydrophobic surface: 545.666  Hydrophilic surface: 64.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.