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PUBCHEM-ZINC06497208

 MMsINC code: MMs03768371
Type: Neutral
Formula: C18H20FN3O
SMILES:   Fc1ccc(cc1)\C=C/1\N=C/2N(CCCC\C\2=C/N(C)C)C\1=O
InChI:   InChI=1/C18H20FN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/b14-12+,16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.376 g/mol  logS: -3.53664  SlogP: 3.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620641  Sterimol/B1: 2.47408  Sterimol/B2: 4.05949  Sterimol/B3: 4.15325
  Sterimol/B4: 6.92462  Sterimol/L: 15.004 
 
 Surface and Volume Properties
  Accessible surface: 553.225  Positive charged surface: 375.803  Negative charged surface: 177.422  Volume: 305.75
  Hydrophobic surface: 506.354  Hydrophilic surface: 46.871
 
 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.