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PEAKDALE-ZINC01736597

 MMsINC code: MMs02614168
Type: Neutral
Formula: C23H21F3N6O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCn2ccnc2)c1)C
InChI:   InChI=1/C23H21F3N6O/c1-16-30-21(12-22(31-16)29-7-2-9-32-10-8-27-15-32)19-11-18(13-28-14-19)17-3-5-20(6-4-17)33-23(24,25)26/h3-6,8,10-15H,2,7,9H2,1H3,(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.456 g/mol  logS: -5.63484  SlogP: 5.79762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125932  Sterimol/B1: 2.16579  Sterimol/B2: 3.53132  Sterimol/B3: 3.68732
  Sterimol/B4: 9.38134  Sterimol/L: 24.3757 
 
 Surface and Volume Properties
  Accessible surface: 751.285  Positive charged surface: 446.826  Negative charged surface: 288.246  Volume: 404.875
  Hydrophobic surface: 511.255  Hydrophilic surface: 240.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.