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CHEMDIV-ZINC04870913

 MMsINC code: MMs00958888
Type: Neutral
Formula: C24H17F2N3O
SMILES:   Fc1cc(ccc1)C1N(C(=O)c2[nH]nc(c12)-c1ccc(cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C24H17F2N3O/c1-14-5-7-15(8-6-14)21-20-22(28-27-21)24(30)29(19-11-9-17(25)10-12-19)23(20)16-3-2-4-18(26)13-16/h2-13,23H,1H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.416 g/mol  logS: -7.1872  SlogP: 5.50862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102108  Sterimol/B1: 2.77049  Sterimol/B2: 4.42048  Sterimol/B3: 5.84821
  Sterimol/B4: 6.81732  Sterimol/L: 16.6132 
 
 Surface and Volume Properties
  Accessible surface: 612.746  Positive charged surface: 310.915  Negative charged surface: 301.831  Volume: 362.875
  Hydrophobic surface: 509.816  Hydrophilic surface: 102.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.