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ENAMINE-ZINC06879785

 MMsINC code: MMs01708518
Type: Neutral
Formula: C21H17FN4O4
SMILES:   Fc1cc(NC(=O)C)ccc1C(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C#N
InChI:   InChI=1/C21H17FN4O4/c1-12(27)24-15-7-8-16(17(22)9-15)18(28)11-26-19(29)21(2,25-20(26)30)14-5-3-13(10-23)4-6-14/h3-9H,11H2,1-2H3,(H,24,27)(H,25,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.389 g/mol  logS: -5.08421  SlogP: 2.61718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486393  Sterimol/B1: 2.98163  Sterimol/B2: 4.76208  Sterimol/B3: 5.35753
  Sterimol/B4: 6.09456  Sterimol/L: 19.1924 
 
 Surface and Volume Properties
  Accessible surface: 649.344  Positive charged surface: 353.672  Negative charged surface: 295.672  Volume: 359.875
  Hydrophobic surface: 397.843  Hydrophilic surface: 251.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.