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COMGENEX-ZINC06835135

 MMsINC code: MMs01214009
Type: Neutral
Formula: C20H28N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCCCC2)C(=O)NC(C)C
InChI:   InChI=1/C20H28N2O3/c1-14(2)21-18(23)17-13-25-20(11-7-4-8-12-20)22(17)19(24)16-10-6-5-9-15(16)3/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.54451  SlogP: 3.02102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170937  Sterimol/B1: 2.34042  Sterimol/B2: 2.56776  Sterimol/B3: 5.76581
  Sterimol/B4: 7.94793  Sterimol/L: 13.7704 
 
 Surface and Volume Properties
  Accessible surface: 543.505  Positive charged surface: 403.783  Negative charged surface: 139.722  Volume: 340
  Hydrophobic surface: 485.706  Hydrophilic surface: 57.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.