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COMGENEX-ZINC04918948

 MMsINC code: MMs01168678
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(C(=O)NCCC(c1ccccc1)c1ccccc1)C)C(CC)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-3-25(22-13-7-4-8-14-22)28(32)30-21(2)27(31)29-20-19-26(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26H,3,19-20H2,1-2H3,(H,29,31)(H,30,32)/t21-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.48285  SlogP: 5.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613336  Sterimol/B1: 2.6176  Sterimol/B2: 3.85905  Sterimol/B3: 5.96792
  Sterimol/B4: 7.06464  Sterimol/L: 21.2677 
 
 Surface and Volume Properties
  Accessible surface: 790.853  Positive charged surface: 483.818  Negative charged surface: 307.035  Volume: 448.875
  Hydrophobic surface: 686.128  Hydrophilic surface: 104.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.