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CHEMBRIDGE-ZINC02874581

 MMsINC code: MMs00731340
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCCc1ccccc1)c1ccc(cc1)CC
InChI:   InChI=1/C26H28N2O2/c1-2-20-13-15-23(16-14-20)25(29)28-24(19-22-11-7-4-8-12-22)26(30)27-18-17-21-9-5-3-6-10-21/h3-16,24H,2,17-19H2,1H3,(H,27,30)(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.35146  SlogP: 3.94891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421711  Sterimol/B1: 2.84045  Sterimol/B2: 2.92486  Sterimol/B3: 4.57709
  Sterimol/B4: 9.68209  Sterimol/L: 20.9642 
 
 Surface and Volume Properties
  Accessible surface: 730.721  Positive charged surface: 446.533  Negative charged surface: 284.188  Volume: 415.125
  Hydrophobic surface: 649.43  Hydrophilic surface: 81.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.