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CHEMBRIDGE-ZINC01049106

 MMsINC code: MMs00652616
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(CCc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2/c1-16-8-12-20(13-9-16)24-15-19(14-21(24)25)22(26)23-17(2)10-11-18-6-4-3-5-7-18/h3-9,12-13,17,19H,10-11,14-15H2,1-2H3,(H,23,26)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.27306  SlogP: 3.48539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869434  Sterimol/B1: 2.56341  Sterimol/B2: 2.99302  Sterimol/B3: 6.03325
  Sterimol/B4: 6.79934  Sterimol/L: 19.4655 
 
 Surface and Volume Properties
  Accessible surface: 658.781  Positive charged surface: 401.005  Negative charged surface: 257.775  Volume: 361.125
  Hydrophobic surface: 576.898  Hydrophilic surface: 81.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.