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CHEMBRIDGE-ZINC04806785

 MMsINC code: MMs00787593
Type: Neutral
Formula: C19H28N2O3
SMILES:   O1CCN(CC1)CC(=O)NC1(CCCCC1c1ccc(O)cc1)C
InChI:   InChI=1/C19H28N2O3/c1-19(20-18(23)14-21-10-12-24-13-11-21)9-3-2-4-17(19)15-5-7-16(22)8-6-15/h5-8,17,22H,2-4,9-14H2,1H3,(H,20,23)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -2.89104  SlogP: 2.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956943  Sterimol/B1: 2.19573  Sterimol/B2: 5.05438  Sterimol/B3: 5.25569
  Sterimol/B4: 7.19793  Sterimol/L: 14.3001 
 
 Surface and Volume Properties
  Accessible surface: 582.082  Positive charged surface: 451.99  Negative charged surface: 130.092  Volume: 331.25
  Hydrophobic surface: 488.74  Hydrophilic surface: 93.342
 
 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


MMs00787594
CHEMBRIDGE-ZINC04806785