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PUBCHEM-ZINC06249579

 MMsINC code: MMs03638203
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(ccc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H32N2O2/c1-21(16-18-23-10-5-3-6-11-23)29-27(31)25-14-9-15-26(20-25)28(32)30-22(2)17-19-24-12-7-4-8-13-24/h3-15,20-22H,16-19H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.39384  SlogP: 5.18874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529588  Sterimol/B1: 2.0801  Sterimol/B2: 2.54749  Sterimol/B3: 7.10902
  Sterimol/B4: 7.80937  Sterimol/L: 24.0651 
 
 Surface and Volume Properties
  Accessible surface: 800.695  Positive charged surface: 473.061  Negative charged surface: 327.635  Volume: 452.375
  Hydrophobic surface: 697.491  Hydrophilic surface: 103.204
 
 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.