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CHEMDIV-ZINC06839343

 MMsINC code: MMs01045296
Type: Neutral
Formula: C19H19FN2O2
SMILES:   Fc1ccc(N(C(=O)Cc2noc3c2cc(cc3)C)CCC)cc1
InChI:   InChI=1/C19H19FN2O2/c1-3-10-22(15-7-5-14(20)6-8-15)19(23)12-17-16-11-13(2)4-9-18(16)24-21-17/h4-9,11H,3,10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.371 g/mol  logS: -5.25418  SlogP: 4.26099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166793  Sterimol/B1: 2.207  Sterimol/B2: 3.28191  Sterimol/B3: 5.49183
  Sterimol/B4: 9.17319  Sterimol/L: 14.5411 
 
 Surface and Volume Properties
  Accessible surface: 586.273  Positive charged surface: 327.47  Negative charged surface: 255.502  Volume: 316.5
  Hydrophobic surface: 517.314  Hydrophilic surface: 68.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.