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PUBCHEM-ZINC02168148

 MMsINC code: MMs02879454
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(NC(CCCCC)C)CN1CCCC1
InChI:   InChI=1/C13H26N2O/c1-3-4-5-8-12(2)14-13(16)11-15-9-6-7-10-15/h12H,3-11H2,1-2H3,(H,14,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=30.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.61523  SlogP: 2.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408687  Sterimol/B1: 2.46814  Sterimol/B2: 3.02413  Sterimol/B3: 3.04959
  Sterimol/B4: 7.16684  Sterimol/L: 16.0956 
 
 Surface and Volume Properties
  Accessible surface: 523.965  Positive charged surface: 424.353  Negative charged surface: 99.6116  Volume: 256.875
  Hydrophobic surface: 443.831  Hydrophilic surface: 80.134
 
 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


MMs02879455
PUBCHEM-ZINC02168148