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ANALYTICONDISCOVERY-ZINC08297227

 MMsINC code: MMs00039758
Type: Neutral
Formula: C23H21F3N4O4
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(n3nnc(c3)COc3ccccc3)C2OC1
InChI:   InChI=1/C23H21F3N4O4/c24-23(25,26)15-8-6-14(7-9-15)22(31)27-18-12-33-21-19(13-34-20(18)21)30-10-16(28-29-30)11-32-17-4-2-1-3-5-17/h1-10,18-21H,11-13H2,(H,27,31)/t18-,19-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=132.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.439 g/mol  logS: -4.78637  SlogP: 3.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409087  Sterimol/B1: 2.3699  Sterimol/B2: 3.44783  Sterimol/B3: 3.78536
  Sterimol/B4: 9.68985  Sterimol/L: 20.0906 
 
 Surface and Volume Properties
  Accessible surface: 744.125  Positive charged surface: 384.199  Negative charged surface: 359.926  Volume: 405
  Hydrophobic surface: 507.086  Hydrophilic surface: 237.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.