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COMGENEX-ZINC06833914

 MMsINC code: MMs01213160
Type: Neutral
Formula: C23H33N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CCC)C)c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C23H33N3O4/c1-8-13-26-15(4)18(20(27)30-14(2)3)19(25-22(26)29)16-9-11-17(12-10-16)24-21(28)23(5,6)7/h9-12,14,19H,8,13H2,1-7H3,(H,24,28)(H,25,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.40973  SlogP: 4.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067377  Sterimol/B1: 2.53738  Sterimol/B2: 3.48506  Sterimol/B3: 4.4315
  Sterimol/B4: 10.0585  Sterimol/L: 18.9055 
 
 Surface and Volume Properties
  Accessible surface: 705.436  Positive charged surface: 473.543  Negative charged surface: 231.893  Volume: 417.25
  Hydrophobic surface: 495.2  Hydrophilic surface: 210.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.