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ASINEX-ZINC02976078

 MMsINC code: MMs00282540
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)NCCC
InChI:   InChI=1/C13H27N3O/c1-6-7-14-11(17)15-10-8-12(2,3)16-13(4,5)9-10/h10,16H,6-9H2,1-5H3,(H2,14,15,17)

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Potential Energy
Epot(MMFF94)=-5.23074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -1.76147  SlogP: 2.0048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0899376  Sterimol/B1: 3.31445  Sterimol/B2: 3.79565  Sterimol/B3: 4.70453
  Sterimol/B4: 4.74329  Sterimol/L: 15.5864 
 
 Surface and Volume Properties
  Accessible surface: 511.854  Positive charged surface: 390.516  Negative charged surface: 121.338  Volume: 263
  Hydrophobic surface: 351.096  Hydrophilic surface: 160.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00282541
ASINEX-ZINC02976078