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COMGENEX-ZINC04878198

 MMsINC code: MMs01165615
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)Cc1ccccc1)CCC
InChI:   InChI=1/C25H32N2O4/c1-5-15-31-25(30)21(16-19-9-7-6-8-10-19)26-24(29)22(17(2)3)27-23(28)20-13-11-18(4)12-14-20/h6-14,17,21-22H,5,15-16H2,1-4H3,(H,26,29)(H,27,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -5.67477  SlogP: 3.43009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692824  Sterimol/B1: 2.00437  Sterimol/B2: 3.286  Sterimol/B3: 4.85585
  Sterimol/B4: 12.9279  Sterimol/L: 17.9038 
 
 Surface and Volume Properties
  Accessible surface: 746.911  Positive charged surface: 477.767  Negative charged surface: 269.143  Volume: 430.25
  Hydrophobic surface: 628.165  Hydrophilic surface: 118.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.