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CHEMDIV-ZINC04564577

 MMsINC code: MMs00937807
Type: Neutral
Formula: C22H26N2O3
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)CCCC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C22H26N2O3/c1-2-3-11-23(13-15-7-5-4-6-8-15)18(25)14-24-21(26)19-16-9-10-17(12-16)20(19)22(24)27/h4-10,16-17,19-20H,2-3,11-14H2,1H3/t16-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.41659  SlogP: 2.8888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748681  Sterimol/B1: 2.17721  Sterimol/B2: 3.60243  Sterimol/B3: 4.12259
  Sterimol/B4: 11.5459  Sterimol/L: 15.2742 
 
 Surface and Volume Properties
  Accessible surface: 643.828  Positive charged surface: 412.625  Negative charged surface: 231.202  Volume: 364.625
  Hydrophobic surface: 490.261  Hydrophilic surface: 153.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.