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ASINEX-ZINC04884363

 MMsINC code: MMs00393705
Type: Neutral
Formula: C24H25FN2O4
SMILES:   Fc1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-8-6-5-7-9-15)26-20(18)16-10-12-17(25)13-11-16/h5-13,18-20,26H,3-4,14H2,1-2H3/t18-,19+,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.472 g/mol  logS: -4.57685  SlogP: 2.73117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243241  Sterimol/B1: 2.16949  Sterimol/B2: 4.04734  Sterimol/B3: 5.49795
  Sterimol/B4: 9.96297  Sterimol/L: 14.6058 
 
 Surface and Volume Properties
  Accessible surface: 651.032  Positive charged surface: 390.569  Negative charged surface: 260.464  Volume: 396
  Hydrophobic surface: 534.312  Hydrophilic surface: 116.72
 
 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.