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COMGENEX-ZINC06777185

 MMsINC code: MMs01209508
Type: Tautomer
Formula: C20H27F2N3O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C
InChI:   InChI=1/C20H27F2N3O3/c1-24(2)9-8-23-18(26)17-13-28-20(6-4-3-5-7-20)25(17)19(27)14-10-15(21)12-16(22)11-14/h10-12,17H,3-9,13H2,1-2H3,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=285.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.45 g/mol  logS: -3.90402  SlogP: 2.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712301  Sterimol/B1: 3.36226  Sterimol/B2: 4.33138  Sterimol/B3: 5.7257
  Sterimol/B4: 5.73283  Sterimol/L: 16.4305 
 
 Surface and Volume Properties
  Accessible surface: 589.961  Positive charged surface: 439.116  Negative charged surface: 150.845  Volume: 356.125
  Hydrophobic surface: 547.828  Hydrophilic surface: 42.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01209507
COMGENEX-ZINC06777185