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PUBCHEM-ZINC05593214

 MMsINC code: MMs03317170
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(NCCCN(CC)CC)C(CC)C
InChI:   InChI=1/C12H26N2O/c1-5-11(4)12(15)13-9-8-10-14(6-2)7-3/h11H,5-10H2,1-4H3,(H,13,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=15.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -1.44331  SlogP: 1.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383899  Sterimol/B1: 2.79926  Sterimol/B2: 3.43325  Sterimol/B3: 3.92348
  Sterimol/B4: 4.90902  Sterimol/L: 15.987 
 
 Surface and Volume Properties
  Accessible surface: 510.011  Positive charged surface: 394.172  Negative charged surface: 115.84  Volume: 249.75
  Hydrophobic surface: 385.523  Hydrophilic surface: 124.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03317171
PUBCHEM-ZINC05593214