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ENAMINE-ZINC03346022

 MMsINC code: MMs01386355
Type: Neutral
Formula: C30H22F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)c2c3c(n(C)c2-c2ccccc2)cccc3)=
O)ccc1
InChI:   InChI=1/C30H22F3N3O3/c1-36-24-15-6-5-13-22(24)26(27(36)19-9-3-2-4-10-19)25(37)18-39-29(38)23-14-8-16-34-28(23)35-21-12-7-11-20(17-21)30(31,32)33/h2-17H,18H2,1H3,(H,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.518 g/mol  logS: -8.17494  SlogP: 7.7131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215536  Sterimol/B1: 3.08278  Sterimol/B2: 4.16201  Sterimol/B3: 5.7857
  Sterimol/B4: 8.14834  Sterimol/L: 20.0178 
 
 Surface and Volume Properties
  Accessible surface: 810.647  Positive charged surface: 426.139  Negative charged surface: 379.093  Volume: 473
  Hydrophobic surface: 635.97  Hydrophilic surface: 174.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.