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PUBCHEM-ZINC05591468

 MMsINC code: MMs03316019
Type: Neutral
Formula: C13H28N2O
SMILES:   O=C(NCCCN(CC)CC)C(CCC)C
InChI:   InChI=1/C13H28N2O/c1-5-9-12(4)13(16)14-10-8-11-15(6-2)7-3/h12H,5-11H2,1-4H3,(H,14,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=15.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.38 g/mol  logS: -1.95853  SlogP: 2.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046905  Sterimol/B1: 2.69032  Sterimol/B2: 3.76678  Sterimol/B3: 4.08838
  Sterimol/B4: 4.94141  Sterimol/L: 17.1188 
 
 Surface and Volume Properties
  Accessible surface: 538.969  Positive charged surface: 418.151  Negative charged surface: 120.818  Volume: 265.5
  Hydrophobic surface: 412.819  Hydrophilic surface: 126.15
 
 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


MMs03316020
PUBCHEM-ZINC05591468