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PUBCHEM-ZINC04689145

 MMsINC code: MMs03156965
Type: Neutral
Formula: C17H29N3O3
SMILES:   O=C1NC(CC1)C(=O)N(C(CC)(C(=O)NC1CCCCC1)C)C
InChI:   InChI=1/C17H29N3O3/c1-4-17(2,16(23)18-12-8-6-5-7-9-12)20(3)15(22)13-10-11-14(21)19-13/h12-13H,4-11H2,1-3H3,(H,18,23)(H,19,21)/t13-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -2.56212  SlogP: 1.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125698  Sterimol/B1: 2.04424  Sterimol/B2: 2.476  Sterimol/B3: 5.42887
  Sterimol/B4: 7.80741  Sterimol/L: 16.3822 
 
 Surface and Volume Properties
  Accessible surface: 559.984  Positive charged surface: 405.335  Negative charged surface: 154.649  Volume: 324.5
  Hydrophobic surface: 419.336  Hydrophilic surface: 140.648
 
 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.