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ASINEX-ZINC04884976

 MMsINC code: MMs00393864
Type: Neutral
Formula: C23H23FN2O4
SMILES:   Fc1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(C(OCC)=O)c1ccccc1
InChI:   InChI=1/C23H23FN2O4/c1-3-26-20(27)17-18(21(26)28)23(22(29)30-4-2,15-8-6-5-7-9-15)25-19(17)14-10-12-16(24)13-11-14/h5-13,17-19,25H,3-4H2,1-2H3/t17-,18+,19+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.445 g/mol  logS: -4.51538  SlogP: 2.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422212  Sterimol/B1: 2.29757  Sterimol/B2: 4.32017  Sterimol/B3: 6.58677
  Sterimol/B4: 10.8983  Sterimol/L: 13.8251 
 
 Surface and Volume Properties
  Accessible surface: 652.535  Positive charged surface: 379.156  Negative charged surface: 273.379  Volume: 378.875
  Hydrophobic surface: 521.676  Hydrophilic surface: 130.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.