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CHEMDIV-ZINC06553765

 MMsINC code: MMs00998915
Type: Tautomer
Formula: C26H27FN2O2
SMILES:   Fc1ccccc1NC(=O)C1C(C2C(=NC1=C)CC(CC2=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C26H27FN2O2/c1-15-9-11-17(12-10-15)23-22(25(31)29-19-8-6-5-7-18(19)27)16(2)28-20-13-26(3,4)14-21(30)24(20)23/h5-12,22-24H,2,13-14H2,1,3-4H3,(H,29,31)/t22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.512 g/mol  logS: -6.18574  SlogP: 5.44622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109702  Sterimol/B1: 2.03031  Sterimol/B2: 3.66805  Sterimol/B3: 4.41057
  Sterimol/B4: 11.1574  Sterimol/L: 17.262 
 
 Surface and Volume Properties
  Accessible surface: 679.408  Positive charged surface: 404.337  Negative charged surface: 275.07  Volume: 407.25
  Hydrophobic surface: 569.562  Hydrophilic surface: 109.846
 
 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:


MMs00998912
CHEMDIV-ZINC06553765