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CHEMBRIDGE-ZINC02998533

 MMsINC code: MMs00748829
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1c2c(OCC1CNC(=O)C(=O)NC(CCc1ccccc1)C)cccc2
InChI:   InChI=1/C21H24N2O4/c1-15(11-12-16-7-3-2-4-8-16)23-21(25)20(24)22-13-17-14-26-18-9-5-6-10-19(18)27-17/h2-10,15,17H,11-14H2,1H3,(H,22,24)(H,23,25)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.33797  SlogP: 2.08007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265663  Sterimol/B1: 2.26436  Sterimol/B2: 2.52301  Sterimol/B3: 4.57639
  Sterimol/B4: 7.74262  Sterimol/L: 21.9031 
 
 Surface and Volume Properties
  Accessible surface: 681.999  Positive charged surface: 432.833  Negative charged surface: 249.166  Volume: 360.625
  Hydrophobic surface: 559.789  Hydrophilic surface: 122.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.