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ENAMINE-ZINC03166627

 MMsINC code: MMs01292855
Type: Neutral
Formula: C17H26N2O2
SMILES:   OCC(NC(=O)NC(C)(C)c1cc(ccc1)C(C)=C)CC
InChI:   InChI=1/C17H26N2O2/c1-6-15(11-20)18-16(21)19-17(4,5)14-9-7-8-13(10-14)12(2)3/h7-10,15,20H,2,6,11H2,1,3-5H3,(H2,18,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.78018  SlogP: 3.3364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123747  Sterimol/B1: 2.57496  Sterimol/B2: 3.00316  Sterimol/B3: 5.9458
  Sterimol/B4: 7.3639  Sterimol/L: 14.3003 
 
 Surface and Volume Properties
  Accessible surface: 589.667  Positive charged surface: 400.067  Negative charged surface: 189.6  Volume: 312.25
  Hydrophobic surface: 424.652  Hydrophilic surface: 165.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.