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NCID-ZINC01653317

 MMsINC code: MMs02292356
Type: Neutral
Formula: C13H27N3O2
SMILES:   O=C(NC(C(CC)C)C=O)C(NC)CCCCN
InChI:   InChI=1/C13H27N3O2/c1-4-10(2)12(9-17)16-13(18)11(15-3)7-5-6-8-14/h9-12,15H,4-8,14H2,1-3H3,(H,16,18)/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -1.10524  SlogP: 0.4332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421864  Sterimol/B1: 2.5638  Sterimol/B2: 2.89568  Sterimol/B3: 3.74448
  Sterimol/B4: 7.77704  Sterimol/L: 16.3966 
 
 Surface and Volume Properties
  Accessible surface: 542.367  Positive charged surface: 422.856  Negative charged surface: 119.511  Volume: 276.5
  Hydrophobic surface: 345.014  Hydrophilic surface: 197.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02292357
NCID-ZINC01653317