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ANALYTICONDISCOVERY-ZINC05434060

 MMsINC code: MMs00037957
Type: Neutral
Formula: C24H20FN5O4
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3cc(ccc3)C#N)C2OC1
InChI:   InChI=1/C24H20FN5O4/c25-16-5-2-4-15(10-16)18-7-8-27-23(29-18)30-19-12-32-22-20(13-33-21(19)22)34-24(31)28-17-6-1-3-14(9-17)11-26/h1-10,19-22H,12-13H2,(H,28,31)(H,27,29,30)/t19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=98.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.453 g/mol  logS: -6.38324  SlogP: 3.34978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232808  Sterimol/B1: 2.72069  Sterimol/B2: 3.25962  Sterimol/B3: 4.67047
  Sterimol/B4: 5.85007  Sterimol/L: 24.1848 
 
 Surface and Volume Properties
  Accessible surface: 753.376  Positive charged surface: 470.289  Negative charged surface: 277.721  Volume: 411.875
  Hydrophobic surface: 555.242  Hydrophilic surface: 198.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.