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ENAMINE-ZINC05271932

 MMsINC code: MMs01606925
Type: Tautomer
Formula: C19H18FN3O3
SMILES:   Fc1ccc(N(C(=O)COC(=O)c2nc3n(c2)C=CC(=C3)C)CC)cc1
InChI:   InChI=1/C19H18FN3O3/c1-3-23(15-6-4-14(20)5-7-15)18(24)12-26-19(25)16-11-22-9-8-13(2)10-17(22)21-16/h4-11H,3,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -3.9934  SlogP: 3.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306277  Sterimol/B1: 2.51734  Sterimol/B2: 2.54902  Sterimol/B3: 4.64127
  Sterimol/B4: 7.58444  Sterimol/L: 18.6881 
 
 Surface and Volume Properties
  Accessible surface: 628.395  Positive charged surface: 351.09  Negative charged surface: 277.305  Volume: 331.375
  Hydrophobic surface: 500.676  Hydrophilic surface: 127.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01606924
ENAMINE-ZINC05271932