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CHEMDIV-ZINC02950830

MMsINC code: MMs00897205

Type: Neutral
Formula: C22H16F2N2
SMILES:   Fc1cc(ccc1)-c1nc2cc(C)c(cc2nc1-c1cc(F)ccc1)C
InChI:   InChI=1/C22H16F2N2/c1-13-9-19-20(10-14(13)2)26-22(16-6-4-8-18(24)12-16)21(25-19)15-5-3-7-17(23)11-15/h3-12H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.38 g/mol  logS: -7.01224  SlogP: 5.85884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424363  Sterimol/B1: 3.02539  Sterimol/B2: 3.50547  Sterimol/B3: 4.49732
  Sterimol/B4: 7.16214  Sterimol/L: 14.3665 
 
 Surface and Volume Properties
  Accessible surface: 572.952  Positive charged surface: 304.399  Negative charged surface: 264.089  Volume: 325.125
  Hydrophobic surface: 534.965  Hydrophilic surface: 37.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.