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PUBCHEM-ZINC05820106

 MMsINC code: MMs03399127
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(N1CC(N(CC1C)C)C)CCCCC
InChI:   InChI=1/C13H26N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=67.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.11306  SlogP: 2.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048486  Sterimol/B1: 2.92933  Sterimol/B2: 3.56753  Sterimol/B3: 3.95959
  Sterimol/B4: 5.97586  Sterimol/L: 15.8277 
 
 Surface and Volume Properties
  Accessible surface: 493.039  Positive charged surface: 407.261  Negative charged surface: 85.7783  Volume: 255.25
  Hydrophobic surface: 413.045  Hydrophilic surface: 79.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03399128
PUBCHEM-ZINC05820106