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COMGENEX-ZINC06776517

 MMsINC code: MMs01208764
Type: Tautomer
Formula: C20H27F2N3O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C
InChI:   InChI=1/C20H27F2N3O3/c1-24(2)11-10-23-18(26)17-13-28-20(8-4-3-5-9-20)25(17)19(27)15-7-6-14(21)12-16(15)22/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.844 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: 0.0854527  Sterimol/B1: 3.4637  Sterimol/B2: 3.77093  Sterimol/B3: 4.07486
  Sterimol/B4: 7.27081  Sterimol/L: 16.4191 
 
 Surface and Volume Properties
  Accessible surface: 596.104  Positive charged surface: 440.976  Negative charged surface: 155.128  Volume: 359.25
  Hydrophobic surface: 556.369  Hydrophilic surface: 39.735
 
 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:


MMs01208763
COMGENEX-ZINC06776517