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ENAMINE-ZINC06879783

 MMsINC code: MMs01708517
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3457 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: 0.0376834  Sterimol/B1: 3.52698  Sterimol/B2: 3.98061  Sterimol/B3: 4.45624
  Sterimol/B4: 5.8785  Sterimol/L: 20.9412 
 
 Surface and Volume Properties
  Accessible surface: 651.557  Positive charged surface: 347.233  Negative charged surface: 304.324  Volume: 361.625
  Hydrophobic surface: 399.431  Hydrophilic surface: 252.126
 
 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.