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COMGENEX-ZINC04781321

 MMsINC code: MMs01160066
Type: Neutral
Formula: C25H27FN2O2
SMILES:   Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CC(OC(C1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C25H27FN2O2/c1-16-6-5-7-22(12-16)28-19(4)23(13-24(28)20-8-10-21(26)11-9-20)25(29)27-14-17(2)30-18(3)15-27/h5-13,17-18H,14-15H2,1-4H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.501 g/mol  logS: -6.00948  SlogP: 5.14964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949457  Sterimol/B1: 2.14326  Sterimol/B2: 3.03525  Sterimol/B3: 5.2928
  Sterimol/B4: 10.0768  Sterimol/L: 16.3642 
 
 Surface and Volume Properties
  Accessible surface: 675.284  Positive charged surface: 418.104  Negative charged surface: 257.18  Volume: 400.875
  Hydrophobic surface: 592.002  Hydrophilic surface: 83.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.