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CHEMBLOCK-ZINC01429814

 MMsINC code: MMs00523074
Type: Neutral
Formula: C19H18FN3O2
SMILES:   Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1cc(OC)ccc1)C
InChI:   InChI=1/C19H18FN3O2/c1-13-10-18(21-19(24)15-4-3-5-17(11-15)25-2)23(22-13)12-14-6-8-16(20)9-7-14/h3-11H,12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.37 g/mol  logS: -4.42283  SlogP: 3.90622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603246  Sterimol/B1: 2.24461  Sterimol/B2: 3.15366  Sterimol/B3: 4.2914
  Sterimol/B4: 9.95262  Sterimol/L: 16.6224 
 
 Surface and Volume Properties
  Accessible surface: 602.71  Positive charged surface: 355.412  Negative charged surface: 247.297  Volume: 319.625
  Hydrophobic surface: 540.701  Hydrophilic surface: 62.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.