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COMGENEX-ZINC06770287

 MMsINC code: MMs01203458
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CC(CCC2)C)C(=O)NC(C)C
InChI:   InChI=1/C20H26F2N2O3/c1-12(2)23-18(25)17-11-27-20(6-4-5-13(3)10-20)24(17)19(26)14-7-15(21)9-16(22)8-14/h7-9,12-13,17H,4-6,10-11H2,1-3H3,(H,23,25)/t13-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.435 g/mol  logS: -5.17577  SlogP: 3.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139861  Sterimol/B1: 2.50327  Sterimol/B2: 5.34025  Sterimol/B3: 5.70079
  Sterimol/B4: 5.72185  Sterimol/L: 14.5592 
 
 Surface and Volume Properties
  Accessible surface: 568.002  Positive charged surface: 368.704  Negative charged surface: 199.298  Volume: 344.75
  Hydrophobic surface: 473.534  Hydrophilic surface: 94.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.