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ASINEX-ZINC04847943

 MMsINC code: MMs00378302
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1ccc(cc1)CNc1ncc(cc1)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H24FN3O3/c1-29-20-9-5-16(13-21(20)30-2)11-12-25-23(28)18-6-10-22(27-15-18)26-14-17-3-7-19(24)8-4-17/h3-10,13,15H,11-12,14H2,1-2H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -4.3736  SlogP: 4.08887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237243  Sterimol/B1: 2.25468  Sterimol/B2: 3.29593  Sterimol/B3: 4.10171
  Sterimol/B4: 7.26665  Sterimol/L: 24.8564 
 
 Surface and Volume Properties
  Accessible surface: 739.688  Positive charged surface: 505.919  Negative charged surface: 233.769  Volume: 391.625
  Hydrophobic surface: 629.626  Hydrophilic surface: 110.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.