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NCID-ZINC01616449

 MMsINC code: MMs02265923
Type: Neutral
Formula: C12H26N4O2
SMILES:   O=C(NCCNC(=O)C(N)C(C)C)C(N)C(C)C
InChI:   InChI=1/C12H26N4O2/c1-7(2)9(13)11(17)15-5-6-16-12(18)10(14)8(3)4/h7-10H,5-6,13-14H2,1-4H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=67.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.366 g/mol  logS: -0.7799  SlogP: -0.8146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595457  Sterimol/B1: 2.456  Sterimol/B2: 3.425  Sterimol/B3: 3.90795
  Sterimol/B4: 4.74158  Sterimol/L: 16.5835 
 
 Surface and Volume Properties
  Accessible surface: 536.825  Positive charged surface: 389.878  Negative charged surface: 146.947  Volume: 271.5
  Hydrophobic surface: 294.891  Hydrophilic surface: 241.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02265924
NCID-ZINC01616449