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PUBCHEM-ZINC05116820

 MMsINC code: MMs03204485
Type: Neutral
Formula: C23H19F2N3O2
SMILES:   FC(F)Oc1ccc(cc1)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H19F2N3O2/c24-23(25)30-17-12-10-16(11-13-17)22(29)28-20(14-15-6-2-1-3-7-15)21-26-18-8-4-5-9-19(18)27-21/h1-13,20,23H,14H2,(H,26,27)(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.42 g/mol  logS: -5.51405  SlogP: 5.39347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454193  Sterimol/B1: 2.71324  Sterimol/B2: 2.98959  Sterimol/B3: 3.59552
  Sterimol/B4: 10.9306  Sterimol/L: 17.0236 
 
 Surface and Volume Properties
  Accessible surface: 649.599  Positive charged surface: 353.011  Negative charged surface: 296.587  Volume: 368
  Hydrophobic surface: 511.891  Hydrophilic surface: 137.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.