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ENAMINE-ZINC04247531

 MMsINC code: MMs01537048
Type: Neutral
Formula: C21H26N2O4
SMILES:   o1cccc1CNc1ccccc1C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C21H26N2O4/c1-15-7-5-8-16(2)23(15)20(24)14-27-21(25)18-10-3-4-11-19(18)22-13-17-9-6-12-26-17/h3-4,6,9-12,15-16,22H,5,7-8,13-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.55769  SlogP: 4.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431349  Sterimol/B1: 2.26998  Sterimol/B2: 4.39255  Sterimol/B3: 5.21724
  Sterimol/B4: 8.58939  Sterimol/L: 15.9284 
 
 Surface and Volume Properties
  Accessible surface: 664.087  Positive charged surface: 417.161  Negative charged surface: 246.926  Volume: 364.75
  Hydrophobic surface: 557.161  Hydrophilic surface: 106.926
 
 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.