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CHEMDIV-ZINC06720746

 MMsINC code: MMs01000164
Type: Tautomer
Formula: C26H27FN2O2
SMILES:   Fc1cc(NC(=O)C2C(C3C(N=C2C)=CC(CC3=O)(C)C)c2ccccc2C)ccc1
InChI:   InChI=1/C26H27FN2O2/c1-15-8-5-6-11-19(15)23-22(25(31)29-18-10-7-9-17(27)12-18)16(2)28-20-13-26(3,4)14-21(30)24(20)23/h5-13,22-24H,14H2,1-4H3,(H,29,31)/t22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.512 g/mol  logS: -6.00092  SlogP: 5.44622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222618  Sterimol/B1: 2.24277  Sterimol/B2: 3.0401  Sterimol/B3: 8.05933
  Sterimol/B4: 8.08681  Sterimol/L: 16.158 
 
 Surface and Volume Properties
  Accessible surface: 656.425  Positive charged surface: 384.001  Negative charged surface: 272.424  Volume: 404.625
  Hydrophobic surface: 561.063  Hydrophilic surface: 95.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01000163
CHEMDIV-ZINC06720746