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IBS-ZINC02452013

MMsINC code: MMs01868582

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+/m0/s1

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Potential Energy
Epot(MMFF94)=38.1999 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: 0.0720583  Sterimol/B1: 2.32905  Sterimol/B2: 2.60131  Sterimol/B3: 3.98755
  Sterimol/B4: 6.66639  Sterimol/L: 14.7403 
 
 Surface and Volume Properties
  Accessible surface: 483.437  Positive charged surface: 435.813  Negative charged surface: 47.6238  Volume: 248.625
  Hydrophobic surface: 433.308  Hydrophilic surface: 50.129
 
 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


MMs01868583
IBS-ZINC02452013


MMs01868584
IBS-ZINC02452013