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CHEMBRIDGE-ZINC02464406

 MMsINC code: MMs00709609
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C21H26N2O2/c1-15(21(25)23-17(3)19-12-8-5-9-13-19)14-20(24)22-16(2)18-10-6-4-7-11-18/h4-13,15-17H,14H2,1-3H3,(H,22,24)(H,23,25)/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.09151  SlogP: 3.9584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575668  Sterimol/B1: 2.6991  Sterimol/B2: 3.2079  Sterimol/B3: 4.79493
  Sterimol/B4: 5.48851  Sterimol/L: 20.0039 
 
 Surface and Volume Properties
  Accessible surface: 649.435  Positive charged surface: 397.44  Negative charged surface: 251.996  Volume: 353.125
  Hydrophobic surface: 538.561  Hydrophilic surface: 110.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.