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COMGENEX-ZINC04765670

 MMsINC code: MMs01159183
Type: Neutral
Formula: C23H32N2O4
SMILES:   O=C1N(CC(=O)NC(C(C)C)C)C(C)=C(C(OCC)=O)C(C1)c1cc(ccc1)C
InChI:   InChI=1/C23H32N2O4/c1-7-29-23(28)22-17(6)25(13-20(26)24-16(5)14(2)3)21(27)12-19(22)18-10-8-9-15(4)11-18/h8-11,14,16,19H,7,12-13H2,1-6H3,(H,24,26)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.41996  SlogP: 3.30872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614632  Sterimol/B1: 2.40054  Sterimol/B2: 3.30907  Sterimol/B3: 4.37635
  Sterimol/B4: 8.89773  Sterimol/L: 18.4178 
 
 Surface and Volume Properties
  Accessible surface: 696.131  Positive charged surface: 460.632  Negative charged surface: 235.499  Volume: 405.25
  Hydrophobic surface: 537.21  Hydrophilic surface: 158.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.