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CHEMDIV-ZINC04757732

 MMsINC code: MMs00947472
Type: Neutral
Formula: C29H27F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H27F3N4O/c1-37-25-15-9-8-14-23(25)24-20-26(29(30,31)32)34-28(33-24)36-18-16-35(17-19-36)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,20,27H,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.556 g/mol  logS: -8.05445  SlogP: 6.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711478  Sterimol/B1: 2.79923  Sterimol/B2: 2.98381  Sterimol/B3: 6.10328
  Sterimol/B4: 9.95966  Sterimol/L: 18.6633 
 
 Surface and Volume Properties
  Accessible surface: 776.784  Positive charged surface: 449.5  Negative charged surface: 321.053  Volume: 468.5
  Hydrophobic surface: 640.837  Hydrophilic surface: 135.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00947473
CHEMDIV-ZINC04757732