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COMGENEX-ZINC04874571

 MMsINC code: MMs01164780
Type: Neutral
Formula: C21H27FN2O3
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CC(O)COCC#C)CCOC
InChI:   InChI=1/C21H27FN2O3/c1-3-11-27-17-21(25)16-23(10-12-26-2)15-20-8-5-9-24(20)14-18-6-4-7-19(22)13-18/h1,4-9,13,21,25H,10-12,14-17H2,2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.456 g/mol  logS: -2.81075  SlogP: 2.66741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154506  Sterimol/B1: 2.46411  Sterimol/B2: 2.66155  Sterimol/B3: 6.2263
  Sterimol/B4: 9.55179  Sterimol/L: 17.4125 
 
 Surface and Volume Properties
  Accessible surface: 678.127  Positive charged surface: 428.777  Negative charged surface: 249.349  Volume: 376.5
  Hydrophobic surface: 577.188  Hydrophilic surface: 100.939
 
 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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Ions/Tautomers related molecules


MMs01164781
COMGENEX-ZINC04874571