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CHEMDIV-ZINC06720746

 MMsINC code: MMs01000166
Type: Tautomer
Formula: C26H27FN2O2
SMILES:   Fc1cc(NC(=O)C=2C(C3C(=NC=2C)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/h5-12,23-24H,13-14H2,1-4H3,(H,29,31)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.978 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: 0.150499  Sterimol/B1: 2.5286  Sterimol/B2: 3.66023  Sterimol/B3: 5.65129
  Sterimol/B4: 8.76039  Sterimol/L: 17.1066 
 
 Surface and Volume Properties
  Accessible surface: 635.055  Positive charged surface: 381.672  Negative charged surface: 253.383  Volume: 403.75
  Hydrophobic surface: 555.39  Hydrophilic surface: 79.665
 
 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:


MMs01000163
CHEMDIV-ZINC06720746