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ENAMINE-ZINC03336742

 MMsINC code: MMs01380329
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(CC(=O)NC(C)c1ccc(cc1)CC(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-20(2)18-22-14-16-23(17-15-22)21(3)29-27(31)19-26(24-10-6-4-7-11-24)30-28(32)25-12-8-5-9-13-25/h4-17,20-21,26H,18-19H2,1-3H3,(H,29,31)(H,30,32)/t21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.46809  SlogP: 5.81467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542234  Sterimol/B1: 2.40523  Sterimol/B2: 5.61594  Sterimol/B3: 6.17579
  Sterimol/B4: 7.31626  Sterimol/L: 20.4 
 
 Surface and Volume Properties
  Accessible surface: 781.058  Positive charged surface: 474.539  Negative charged surface: 306.52  Volume: 450.875
  Hydrophobic surface: 671.981  Hydrophilic surface: 109.077
 
 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.