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CHEMBLOCK-ZINC04704144

 MMsINC code: MMs00571105
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC)C(=O)CC1N1CCC(CC1)C(=O)N1CCCC1
InChI:   InChI=1/C16H25N3O3/c1-2-19-14(20)11-13(16(19)22)17-9-5-12(6-10-17)15(21)18-7-3-4-8-18/h12-13H,2-11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -1.22811  SlogP: 0.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08769  Sterimol/B1: 2.44553  Sterimol/B2: 3.51691  Sterimol/B3: 3.89565
  Sterimol/B4: 7.41836  Sterimol/L: 15.0107 
 
 Surface and Volume Properties
  Accessible surface: 545.085  Positive charged surface: 403.1  Negative charged surface: 141.985  Volume: 300.625
  Hydrophobic surface: 427.036  Hydrophilic surface: 118.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00571106
CHEMBLOCK-ZINC04704144