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PUBCHEM-ZINC01852444

 MMsINC code: MMs02826411
Type: Neutral
Formula: C16H33N3O2
SMILES:   O=C(NC(C)(C)C)C(N(C)C)CCCC(=O)NC(C)(C)C
InChI:   InChI=1/C16H33N3O2/c1-15(2,3)17-13(20)11-9-10-12(19(7)8)14(21)18-16(4,5)6/h12H,9-11H2,1-8H3,(H,17,20)(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.459 g/mol  logS: -2.08229  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098728  Sterimol/B1: 2.20189  Sterimol/B2: 4.9309  Sterimol/B3: 5.54311
  Sterimol/B4: 5.59776  Sterimol/L: 15.5119 
 
 Surface and Volume Properties
  Accessible surface: 596.305  Positive charged surface: 465.522  Negative charged surface: 130.783  Volume: 330.75
  Hydrophobic surface: 445.78  Hydrophilic surface: 150.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02826412
PUBCHEM-ZINC01852444