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ASINEX-ZINC04127610

 MMsINC code: MMs00306526
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccc(NC(=O)C2C3CC(C=C3)C2C(=O)NCc2ncccc2)cc1
InChI:   InChI=1/C21H20FN3O2/c22-15-6-8-16(9-7-15)25-21(27)19-14-5-4-13(11-14)18(19)20(26)24-12-17-3-1-2-10-23-17/h1-10,13-14,18-19H,11-12H2,(H,24,26)(H,25,27)/t13-,14+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -3.06184  SlogP: 3.1803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154984  Sterimol/B1: 2.48234  Sterimol/B2: 3.74504  Sterimol/B3: 4.00982
  Sterimol/B4: 9.93088  Sterimol/L: 14.4755 
 
 Surface and Volume Properties
  Accessible surface: 582.232  Positive charged surface: 391.007  Negative charged surface: 191.225  Volume: 338.625
  Hydrophobic surface: 509.409  Hydrophilic surface: 72.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.