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ASINEX-ZINC04756200

 MMsINC code: MMs00369904
Type: Tautomer
Formula: C24H25FN2O4
SMILES:   Fc1ccccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C24H25FN2O4/c1-16-6-8-17(9-7-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)11-10-26-12-14-31-15-13-26/h2-9,21,28H,10-15H2,1H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.472 g/mol  logS: -4.82087  SlogP: 2.98352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546737  Sterimol/B1: 2.72731  Sterimol/B2: 3.41459  Sterimol/B3: 4.62215
  Sterimol/B4: 7.70065  Sterimol/L: 18.7098 
 
 Surface and Volume Properties
  Accessible surface: 661.083  Positive charged surface: 436.306  Negative charged surface: 224.776  Volume: 394.125
  Hydrophobic surface: 556.311  Hydrophilic surface: 104.772
 
 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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Parent related molecule:


MMs00369901
ASINEX-ZINC04756200