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COMGENEX-ZINC06837766

 MMsINC code: MMs01215970
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)CCc2ccccc2)CC=C)C)c1C)CC
InChI:   InChI=1/C25H32N2O4/c1-7-16-27(21(28)15-14-20-12-10-9-11-13-20)19(5)24(29)22-17(3)23(25(30)31-8-2)26(6)18(22)4/h7,9-13,19H,1,8,14-16H2,2-6H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.96405  SlogP: 4.39641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125102  Sterimol/B1: 2.45933  Sterimol/B2: 4.54452  Sterimol/B3: 4.87493
  Sterimol/B4: 9.36381  Sterimol/L: 18.7185 
 
 Surface and Volume Properties
  Accessible surface: 734.479  Positive charged surface: 485.373  Negative charged surface: 249.106  Volume: 431.875
  Hydrophobic surface: 581.579  Hydrophilic surface: 152.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.