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NCID-ZINC01717658

 MMsINC code: MMs02343069
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+/m0/s1

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Potential Energy
Epot(MMFF94)=50.2137 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: 0.145236  Sterimol/B1: 2.54051  Sterimol/B2: 2.72331  Sterimol/B3: 5.47018
  Sterimol/B4: 6.04988  Sterimol/L: 13.6377 
 
 Surface and Volume Properties
  Accessible surface: 490.338  Positive charged surface: 418.738  Negative charged surface: 71.5994  Volume: 254.25
  Hydrophobic surface: 392.853  Hydrophilic surface: 97.485
 
 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


MMs02343070
NCID-ZINC01717658