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CHEMBLOCK-ZINC04704145

 MMsINC code: MMs00571107
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5269 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: 0.0482022  Sterimol/B1: 2.99565  Sterimol/B2: 3.28834  Sterimol/B3: 3.70471
  Sterimol/B4: 4.69388  Sterimol/L: 17.9329 
 
 Surface and Volume Properties
  Accessible surface: 556.39  Positive charged surface: 421.162  Negative charged surface: 135.228  Volume: 301.5
  Hydrophobic surface: 436.741  Hydrophilic surface: 119.649
 
 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


MMs00571108
CHEMBLOCK-ZINC04704145