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CHEMDIV-ZINC06553765

 MMsINC code: MMs00998913
Type: Tautomer
Formula: C26H27FN2O2
SMILES:   Fc1ccccc1NC(=O)C=1C(C2C(=NC=1C)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/h5-12,23-24H,13-14H2,1-4H3,(H,29,31)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.512 g/mol  logS: -6.4558  SlogP: 5.59032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148338  Sterimol/B1: 2.09971  Sterimol/B2: 3.51636  Sterimol/B3: 5.17551
  Sterimol/B4: 9.7561  Sterimol/L: 16.9419 
 
 Surface and Volume Properties
  Accessible surface: 673.702  Positive charged surface: 407.396  Negative charged surface: 266.305  Volume: 406.125
  Hydrophobic surface: 591.344  Hydrophilic surface: 82.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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