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NCID-ZINC01717655

 MMsINC code: MMs02343063
Type: Neutral
Formula: C12H28N2O
SMILES:   OC(C(CCN(CC)CC)CN(C)C)C
InChI:   InChI=1/C12H28N2O/c1-6-14(7-2)9-8-12(11(3)15)10-13(4)5/h11-12,15H,6-10H2,1-5H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=37.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.369 g/mol  logS: -0.44351  SlogP: 1.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124206  Sterimol/B1: 2.50727  Sterimol/B2: 3.35962  Sterimol/B3: 3.62571
  Sterimol/B4: 7.70841  Sterimol/L: 12.129 
 
 Surface and Volume Properties
  Accessible surface: 494.747  Positive charged surface: 415.97  Negative charged surface: 78.7762  Volume: 256.125
  Hydrophobic surface: 389.902  Hydrophilic surface: 104.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02343064
NCID-ZINC01717655