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ENAMINE-ZINC03459862

 MMsINC code: MMs01456560
Type: Neutral
Formula: C17H23N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C17H23N3O3/c1-4-8-12(2)18-14(21)11-20-15(22)17(3,19-16(20)23)13-9-6-5-7-10-13/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,18,21)(H,19,23)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.67358  SlogP: 2.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593809  Sterimol/B1: 2.51166  Sterimol/B2: 3.83086  Sterimol/B3: 3.97736
  Sterimol/B4: 6.73866  Sterimol/L: 17.0986 
 
 Surface and Volume Properties
  Accessible surface: 590.694  Positive charged surface: 375.668  Negative charged surface: 215.026  Volume: 313.375
  Hydrophobic surface: 414.577  Hydrophilic surface: 176.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.