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PUBCHEM-ZINC02525357

 MMsINC code: MMs02893492
Type: Neutral
Formula: C13H27N3O2
SMILES:   O(C(C)(C)C)C(=O)NCCCCN1CCNCC1
InChI:   InChI=1/C13H27N3O2/c1-13(2,3)18-12(17)15-6-4-5-9-16-10-7-14-8-11-16/h14H,4-11H2,1-3H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=40.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -1.03877  SlogP: 1.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344116  Sterimol/B1: 2.56661  Sterimol/B2: 2.68642  Sterimol/B3: 4.13954
  Sterimol/B4: 4.9886  Sterimol/L: 18.1162 
 
 Surface and Volume Properties
  Accessible surface: 554.507  Positive charged surface: 461.694  Negative charged surface: 92.8131  Volume: 276.5
  Hydrophobic surface: 416.833  Hydrophilic surface: 137.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02893493
PUBCHEM-ZINC02525357