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CHEMDIV-ZINC04903494

 MMsINC code: MMs00962620
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCC1CNC(=O)C1N(Cc2ccc(OCC)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C23H26N2O4/c1-2-28-17-11-9-16(10-12-17)15-25-21(19-7-3-4-8-20(19)23(25)27)22(26)24-14-18-6-5-13-29-18/h3-4,7-12,18,21H,2,5-6,13-15H2,1H3,(H,24,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.5605  SlogP: 3.4395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855641  Sterimol/B1: 2.77717  Sterimol/B2: 3.40869  Sterimol/B3: 5.68126
  Sterimol/B4: 10.2936  Sterimol/L: 18.5624 
 
 Surface and Volume Properties
  Accessible surface: 701.784  Positive charged surface: 469.897  Negative charged surface: 231.887  Volume: 386.25
  Hydrophobic surface: 595.572  Hydrophilic surface: 106.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.