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IBS-ZINC05298055

 MMsINC code: MMs01937092
Type: Neutral
Formula: C12H27N3
SMILES:   N(CCN(C)C)C1CC(N(CC1C)C)C
InChI:   InChI=1/C12H27N3/c1-10-9-15(5)11(2)8-12(10)13-6-7-14(3)4/h10-13H,6-9H2,1-5H3/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -0.23462  SlogP: 0.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700809  Sterimol/B1: 2.03352  Sterimol/B2: 2.29478  Sterimol/B3: 4.49023
  Sterimol/B4: 6.60484  Sterimol/L: 14.6878 
 
 Surface and Volume Properties
  Accessible surface: 474.784  Positive charged surface: 424.966  Negative charged surface: 49.818  Volume: 246.25
  Hydrophobic surface: 419.453  Hydrophilic surface: 55.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01937093
IBS-ZINC05298055


MMs01937094
IBS-ZINC05298055