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PUBCHEM-ZINC06795428

 MMsINC code: MMs03862938
Type: Neutral
Formula: C19H28N2O4
SMILES:   OC(CNC(=O)C(CC=C)CC(=O)N(Cc1ccccc1)CCO)C
InChI:   InChI=1/C19H28N2O4/c1-3-7-17(19(25)20-13-15(2)23)12-18(24)21(10-11-22)14-16-8-5-4-6-9-16/h3-6,8-9,15,17,22-23H,1,7,10-14H2,2H3,(H,20,25)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -2.16317  SlogP: 1.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204942  Sterimol/B1: 2.3374  Sterimol/B2: 4.56691  Sterimol/B3: 6.56044
  Sterimol/B4: 9.3156  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 659.854  Positive charged surface: 447.925  Negative charged surface: 211.929  Volume: 357.25
  Hydrophobic surface: 457.361  Hydrophilic surface: 202.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.