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PUBCHEM-ZINC02853071

 MMsINC code: MMs02939513
Type: Neutral
Formula: C20H20FN3O2
SMILES:   Fc1ccccc1CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20FN3O2/c1-13(25)24-19(10-15-12-22-18-9-5-3-7-16(15)18)20(26)23-11-14-6-2-4-8-17(14)21/h2-9,12,19,22H,10-11H2,1H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.397 g/mol  logS: -4.12519  SlogP: 2.93697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704546  Sterimol/B1: 2.24367  Sterimol/B2: 2.90186  Sterimol/B3: 4.22534
  Sterimol/B4: 10.7592  Sterimol/L: 15.3555 
 
 Surface and Volume Properties
  Accessible surface: 611.546  Positive charged surface: 354.203  Negative charged surface: 252.724  Volume: 336.5
  Hydrophobic surface: 499.7  Hydrophilic surface: 111.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.